Megami Tensei, marketed internationally as Shin Megami Tensei (formerly Revelations), is a Japanese media franchise created by Aya Nishitani, Kouji "Cozy" Okada, Ginichiro Suzuki, and Kazunari Suzuki. Primarily developed and published by Atlus, the franchise consists of multiple subseries and covers multiple role-playing video game genres including tactical role-playing, action role-playing, and massively multiplayer online role-playing. The first two titles in the series were published by Namco (now Bandai Namco Entertainment), but have been almost always published by Atlus in Japan and North America since the release of Shin Megami Tensei. For Europe, Atlus publishes the games through third-party companies. The series was originally based on Digital Devil Story, a science fiction novel series by Aya Nishitani. The series takes its name from the first book's subtitle. Most Megami Tensei titles are stand-alone entries with their own stories and characters. Recurring elements include plot themes, a story shaped by the player's choices, and the ability to fight using and often recruit creatures (demons, Personas) to aid the player in battle. Elements of philosophy, religion, occultism, and science fiction have all been incorporated into the series at different times. While not maintaining as high a profile as series such as Final Fantasy and Dragon Quest, it is highly popular in Japan and maintains a strong cult following in the West, finding critical and commercial success. The series has become well known for its artistic direction, challenging gameplay, and music, but raised controversy over its mature content, dark themes, and use of Christian religious imagery. Additional media include manga adaptations, anime films, and television series. In Japan, some games in the series do not use the "Megami Tensei" title, such as the Persona sub-series. Many of the early games in the series were not localized due to potentially controversial content including religious references, and later due to their age. English localizations have used the "Shin Megami Tensei" moniker since the release of Shin Megami Tensei: Nocturne in 2004. == Titles == === Games === The first installment in the franchise, Digital Devil Story: Megami Tensei, was released on September 11, 1987. The following entries have nearly always been unrelated to each other except in carrying over thematic and gameplay elements. The Megami Tensei games, and the later Shin Megami Tensei titles form the core of the series, while other subseries such as Persona, Devil Children, and Devil Summoner are spin-offs marketed as part of the franchise. There are also stand-alone spin-off titles. ==== Main series ==== Two entries were released for the Famicom: Digital Devil Story: Megami Tensei in 1987, and Digital Devil Story: Megami Tensei II in 1990. The two titles are unrelated to each other in terms of story, and each introduced the basic gameplay and story mechanics that would come to define the series. Three entries were released for the Super Famicom: Shin Megami Tensei in 1992, followed byShin Megami Tensei II in 1994, and Shin Megami Tensei If..., released later in the same year. Shin Megami Tensei III: Nocturne was released in 2003 for the PlayStation 2. Its Maniax Edition director's cut was released in Japan and North America in 2004, and in Europe in 2005. The numeral was dropped for its North American release, and its title changed to Shin Megami Tensei: Lucifer's Call in Europe. Shin Megami Tensei IV for the Nintendo 3DS was released in 2013 in Japan and North America, and a year later in Europe as a digital-only release. Another game set in the same universe, Shin Megami Tensei IV: Apocalypse, was released for the 3DS in February 2016 in Japan. Shin Megami Tensei V was released on the Nintendo Switch in 2021. An enhanced version of the game titled Shin Megami Tensei V: Vengeance was released in June 2024 for Microsoft Windows, Nintendo Switch, PlayStation 4, PlayStation 5, Xbox One and Xbox Series X/S. In addition to the main series, there are also numerous spin-offs. Shin Megami Tensei: Nine, was released for the Xbox in 2002. Originally designed as a massively multiplayer online role-playing game (MMORPG), it was later split into a dual single-player and multiplayer package, and the single-player version released first. The online version was delayed and eventually cancelled as the developers could not manage the required online capacities using Xbox Live. Shin Megami Tensei: Imagine, a true MMOROG released for Microsoft Windows, was released in 2007 in Japan, 2008 in North America, and 2009 in Europe. Western service was terminated in 2014 when Marvelous USA, the game's then-handlers, shut down their PC Online game department. Shin Megami Tensei: Strange Journey was released for the Nintendo DS in 2009 in Japan and 2010 in North America. Its Japanese service ended in May 2016. A smartphone game, Shin Megami Tensei: Liberation Dx2, was released in 2018. ==== Persona ==== The Persona series is the largest and most popular spin-off from the Megami Tensei series. The first entry in the series, Megami Ibunroku Persona (originally released overseas as Revelations: Persona), was released in 1996 in Japan and North America. The first Persona 2 title, Innocent Sin, was released in 1999 in Japan. The second game, Eternal Punishment, was released in 2000 in Japan and North America. Persona 3 was released in 2006 in Japan, 2007 in North America, and 2008 in Europe. Its sequel, Persona 4, was released in 2008 in Japan and North America, and in 2009 in Europe. A sixth entry in the series, Persona 5, was released in Japan on September 15, 2016, and was released in North America and Europe on April 4, 2017, to critical acclaim. The series also features spin-offs, including Persona Q: Shadow of the Labyrinth and Persona Q2: New Cinema Labyrinth, two fighting games Persona 4 Arena and its sequel Arena Ultimax as well as the crossover fighting game BlazBlue: Cross Tag Battle, tactical role-playing game Persona 5 Tactica, action role-playing game Persona 5 Strikers and rhythm games Persona 4: Dancing All Night, Persona 3: Dancing in Moonlight, and Persona 5: Dancing in Starlight. While Persona 3 and 4 used the Shin Megami Tensei moniker in the West, it was dropped for the Persona 4 Arena duology and Persona 4 Golden as it would have made the titles too long to be practical. ==== Devil Summoner ==== The Devil Summoner subseries began in 1995 with the release of Shin Megami Tensei: Devil Summoner. It was followed by Devil Summoner: Soul Hackers in 1997, then followed by Soul Hackers 2, released in 2022. Two action role-playing prequels set in 1920s Tokyo were also developed, which revolve around demon summoner Raidou Kuzunoha: Raidou Kuzunoha vs. the Soulless Army was released in 2006, and Raidou Kuzunoha vs. King Abaddon was released in 2008. ==== Other spin-offs ==== Aside from Persona and Devil Summoner, there are other spin-off series covering multiple genres. After the release of Shin Megami Tensei II, Atlus began focusing work on building spin-offs and subseries that would form part of the Megami Tensei franchise. Shortly after Nocturne's release, a duology titled Digital Devil Saga (Digital Devil Saga: Avatar Tuner in Japan) was created based around similar systems to Nocturne, and was also intended as a more accessible gaming experience. Two tactical role-playing games have been developed by Atlus for the DS under the Devil Survivor moniker: the original Devil Survivor and Devil Survivor 2. Both have received expanded ports for the 3DS. Other subseries include Last Bible, a series aimed at a younger audience and using a pure fantasy setting; Devil Children, which was inspired by the popular Pokémon series; and Majin Tensei, a series of strategy games. Two notable stand-alone spin-offs are action spin-off Jack Bros. and Tokyo Mirage Sessions ♯FE, a crossover with Intelligent Systems' Fire Emblem series. === Related media === Several titles in the franchise have received anime and manga adaptations. Persona 3 received both a four-part theatrical adaptation (#1 Spring of Birth, #2 Midsummer Knight's Dream, #3 Falling Down, #4 Winter of Rebirth), and a spin-off series titled Persona: Trinity Soul. Persona 4 received two adaptations: Persona 4: The Animation, based on the original game, and Persona 4: The Golden Animation, based on its expanded PlayStation Vita port. A live-action television series based on the original Devil Summoner was broadcast between 1997 and 1998. Devil Survivor 2 also received an anime adaptation of the same name, and the Devil Children series received two anime adaptations. Multiple Shin Megami Tensei and Persona titles have received manga and CD drama adaptations. Action figures and merchandise related to Persona have also been produced. == Common elements == Despite most games in the series taking place in different continuities, they do share certain elements
List of computer graphics journals
List of computer graphics journals includes notable peer-reviewed scientific and academic journals that focus on computer graphics, visualization, and related areas such as rendering, animation, image processing, and geometric modeling. == Journals == ACM Transactions on Graphics Computers & Graphics IEEE Computer Graphics and Applications IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems Graphical Models Journal of Computer Graphics Techniques Presence: Teleoperators and Virtual Environments Virtual Reality Simulation & Gaming
Artificial intelligence industry in China
The roots of the development of artificial intelligence in the People's Republic of China started in the late 1970s following Deng Xiaoping's reform and opening up emphasizing science and technology as the country's primary productive force. The initial stages of China's AI development were slow and encountered significant challenges due to lack of resources and talent. At the beginning China was behind most Western countries in terms of AI development. A majority of the research was led by scientists who had received higher education abroad. Since 2006, the Chinese government has steadily developed a national agenda for artificial intelligence development and emerged as one of the leading nations in artificial intelligence research and development. In 2016, the Chinese Communist Party (CCP) released its 13th Five-Year Plan in which it aimed to become a global AI leader by 2030. As of 2025, China is considered to be a world leader in AI technology along with the United States. The State Council has a list of "national AI teams" including fifteen China-based companies, including Baidu, Tencent, Alibaba, SenseTime, and iFlytek. Each company should lead the development of a designated specialized AI sector in China, such as facial recognition, software/hardware, and speech recognition. China's rapid AI development has significantly impacted Chinese society in many areas, including the socio-economic, military, intelligence, and political spheres. Agriculture, transportation, accommodation and food services, and manufacturing are the top industries that would be the most impacted by further AI deployment. The private sector, university laboratories, and the military are working collaboratively in many aspects as there are few current existing boundaries. In 2021, China published the Data Security Law of the People's Republic of China, its first national law addressing AI-related ethical concerns. In October 2022, the United States federal government announced a series of export controls and trade restrictions intended to restrict China's access to advanced computer chips for AI applications. In 2023, the Cyberspace Administration of China issued guidelines requiring that AI content upholds the ideology of the CCP including Core Socialist Values, avoids discrimination, respects intellectual property rights, and safeguards user data. In 2025, the Chinese government issued a document regarding training data, requiring companies to use as little as data deemed "unsafe" as possible, as well as requiring companies to test models regularly. Concerns have been raised about the effects of the Chinese government's censorship regime on the development of generative artificial intelligence and long-term talent acquisition with state of the country's demographics. Others have noted that official notions of AI safety require following the priorities of the CCP and are antithetical to standards in democratic societies and raised concerns about the extension of China's system of mass surveillance and censorship abroad. == History == The Chinese term for artificial intelligence (réngōngzhìnéng 人工智能) connotes "humanmade" intelligence. The term developed as mid-20th century localisation of the Japanese term jinko chino. The research and development of artificial intelligence in China started in the 1980s, with the announcement by Deng Xiaoping of the importance of science and technology for China's economic growth. === Late 1970s to early 2010s === Chinese artificial intelligence research and development began in late 1970s after Deng Xiaoping's reform and opening up. China's first national conference on AI occurred in 1979. Academic journals in the late 1970s began publishing literature reviews of Western research on AI topics. In the 1980s, a group of Chinese scientists launched AI research led by Qian Xuesen and Wu Wenjun. However, during the time, China's society still had a generally conservative view towards AI. In the early 1980s, Science Press published translated versions of Western textbooks such as Patrick Winston's Artificial Intelligence and Nils John Nilsson's Principles of Artificial Intelligence. In 1980, a journal of the Chinese Academy of Sciences convened its first annual National Symposium on Artificial Intelligence, which included national and international scholars like Herbert A. Simon. The Chinese Association for Artificial Intelligence (CAAI) was founded in September 1981 and was authorized by the Ministry of Civil Affairs. CAAI has continued to be the largest AI association in China as of 2025. In 1982, CAAI began publishing the Artificial Intelligence Journal, which published early AI research by Chinese academics. In the 1980s, Chinese research on AI was influenced by the field of cybernetics, particularly the work of Norbert Weiner and his text Cybernetics: Or Control and Communication in the Animal and the Machine. Chinese researchers at the time sought to situate AI as part of a broader "Intelligence Science" field which would include disciplines like mathematics, computer science, cognitive science, social sciences, and philosophy. In 1987, Tsinghua University began a research publication on AI. Beginning in 1993, smart automation and intelligence have been part of China's national technology plan. Since the 2000s, the Chinese government has further expanded its research and development funds for AI and the number of government-sponsored research projects has dramatically increased. In 2006, China announced a policy priority for the development of artificial intelligence, which was included in the National Medium and Long Term Plan for the Development of Science and Technology (2006–2020), released by the State Council. In the same year, artificial intelligence was also mentioned in the 11th Five-Year Plan. In 2011, the Association for the Advancement of Artificial Intelligence (AAAI) established a branch in Beijing, China. At same year, the Wu Wenjun Artificial Intelligence Science and Technology Award was founded in honor of Chinese mathematician Wu Wenjun, and it became the highest award for Chinese achievements in the field of artificial intelligence. The first award ceremony was held on May 14, 2012. In 2013, the International Joint Conferences on Artificial Intelligence (IJCAI) was held in Beijing, marking the first time the conference was held in China. This event coincided with the Chinese government's announcement of the "Chinese Intelligence Year," a significant milestone in China's development of artificial intelligence. === Late 2010s to early 2020s === AI became a major issue of commercial, public, and political focus in China in the latter half of the 2010s. Various interpretations of the primary cause for this increased focus exist, with some analyses focusing on the 2016 Go match between Google's AlphaGo and Lee Sedol, others emphasising the U.S. increasing trade restrictions on China's technology industries and the desire to achieve national technological self-sufficiency. The State Council of China issued "A Next Generation Artificial Intelligence Development Plan" (State Council Document [2017] No. 35) on 20 July 2017. In the document, the CCP Central Committee and the State Council urged governing bodies in China to promote the development of artificial intelligence. Specifically, the plan described AI as a strategic technology that has become a "focus of international competition".:2 The document urged significant investment in a number of strategic areas related to AI and called for close cooperation between the state and private sectors. It set the goal of China becoming the preeminent country for AI research and application by 2030. During the general secretaryship of Xi Jinping, artificial intelligence has been a focus of the CCP's military-civil fusion efforts. On the occasion of Xi's speech at the first plenary meeting of the Central Military-Civil Fusion Development Committee (CMCFDC), scholars from the National Defense University wrote in the PLA Daily that the "transferability of social resources" between economic and military ends is an essential component to being a great power. During the Two Sessions 2017,"artificial intelligence plus" was proposed to be elevated to a strategic level. The same year witnessed the emergence of multiple application-level usages in the medical field according to reports. In 2018, Xinhua News Agency, in partnership with Tencent's subsidiary Sogou, launched its first artificial intelligence-generated news anchor. In 2018, the State Council budgeted $2.1 billion for an AI industrial park in Mentougou district. In order to achieve this the State Council stated the need for massive talent acquisition, theoretical and practical developments, as well as public and private investments. Some of the stated motivations that the State Council gave for pursuing its AI strategy include the potential of artificial intelligence for industrial transformation, better social
Penril
Penril DataComm Networks, Inc. was a computer telecommunications hardware company that made some acquisitions and was eventually split into two parts: one was acquired by Bay Networks and the other was a newly formed company named Access Beyond. The focus of both company's products was end-to-end data transfer. By the mid-1990s, with the popularization of the internet, this was no longer of wide interest. == History == Penril, whose earnings reports and other financials were followed by The New York Times in the 1990s, made several acquisitions but also grew internally. Following its Datability acquisition it renamed itself Penril Datability Networks. By the time the 1968-founded Penril was acquired by Bay their name was Penril DataComm Networks. The company, which as of 1985 "had made 14 acquisitions in 12 years," also had done extensive work regarding quality control, and leveraged their product line by what The Washington Post called clever packaging: "software, cables, instructions and telephone support" sold to those less technically skilled as "Network in a Box." == Datability == Datability Software Systems Inc. was the initial name of what by 1991 became 'Datability, Inc.', "a manufacturer of hardware that links computer networks." The 1977-founded firm began as a software consulting company, especially in the area of databases. To speed up project development they built a program generator, which they marketed as Control 10/20 (targeted at users of Digital Equipment Corporation's DECsystem-10 and DECSYSTEM-20). After trying their hand at time-sharing they built hardware to enhance bridging these computers to DEC's VAX product line. In particular they focused on Digital's LAT protocol, selling "boxes" that reimplemented the protocol, at a lower price than DEC's. They later expanded into other areas of telecommunications hardware The firm relocated to a larger manufacturing plant in 1991 and was acquired by Penril in 1993. == Access Beyond == Access Beyond was initially housed by Penril, from which it was spun off. A securities analyst noted that Access began operations with no debt. They subsequently merged with Hayes Corporation. Some of the funds brought to the merger came from a sale by Penril of two of its divisions, each bringing about $4 million. == Ron Howard == Ron Howard, founder of Datability, became part of Penril when the latter acquired the former, and was CEO of Access Beyond when it was spun off by Penril. Access merged with Hayes Microcomputer Products and was renamed Hayes Corp, at which time Howard became executive VP of business development and corporate vice chairman of Hayes. == People == In the matter of hiring immigrants, in an industry where recent arrivals came from a culture of six day work weeks, and subcontracting was then common, these assembly line workers at Penril comprised about 25%, compared to double in other firms. Placement was overseen by government agencies. == Controversy == Penril had a joint development agreement, beginning in 1990, with a Standard Microsystems Corporation (SMSC) subsidiary. A dispute arose, and the matter was brought to court. Penril was awarded $3.5 million in 1996.
Xulvi-Brunet–Sokolov algorithm
Xulvi-Brunet and Sokolov's algorithm generates networks with chosen degree correlations. This method is based on link rewiring, in which the desired degree is governed by parameter ρ. By varying this single parameter it is possible to generate networks from random (when ρ = 0) to perfectly assortative or disassortative (when ρ = 1). This algorithm allows to keep network's degree distribution unchanged when changing the value of ρ. == Assortative model == In assortative networks, well-connected nodes are likely to be connected to other highly connected nodes. Social networks are examples of assortative networks. This means that an assortative network has the property that almost all nodes with the same degree are linked only between themselves. The Xulvi-Brunet–Sokolov algorithm for this type of networks is the following. In a given network, two links connecting four different nodes are chosen randomly. These nodes are ordered by their degrees. Then, with probability ρ, the links are randomly rewired in such a way that one link connects the two nodes with the smaller degrees and the other connects the two nodes with the larger degrees. If one or both of these links already existed in the network, the step is discarded and is repeated again. Thus, there will be no self-connected nodes or multiple links connecting the same two nodes. Different degrees of assortativity of a network can be achieved by changing the parameter ρ. Assortative networks are characterized by highly connected groups of nodes with similar degree. As assortativity grows, the average path length and clustering coefficient increase. == Disassortative model == In disassortative networks, highly connected nodes tend to connect to less-well-connected nodes with larger probability than in uncorrelated networks. Examples of such networks include biological networks. The Xulvi-Brunet and Sokolov's algorithm for this type of networks is similar to the one for assortative networks with one minor change. As before, two links of four nodes are randomly chosen and the nodes are ordered with respect to their degrees. However, in this case, the links are rewired (with probability p) such that one link connects the highest connected node with the node with the lowest degree and the other link connects the two remaining nodes randomly with probability 1 − ρ. Similarly, if the new links already existed, the previous step is repeated. This algorithm does not change the degree of nodes and thus the degree distribution of the network.
Corona-Warn-App
Corona-Warn-App was the official and open-source COVID-19 contact tracing app used for digital contact tracing in Germany made by SAP and Deutsche Telekom subsidiary T-Systems. It had been downloaded 22.8 million times as of 19 November 2020 and 26.2 million times as of 18 March 2021. The app has been promoted by billboard and broadcast advertisements, e.g. in cooperation with the German Football Association (DFB) and other prominent companies. The German government has announced that the app would no longer exchange tracing information as of April 30, 2023 & would enter hibernation as of June 1, 2023. == Effectiveness == Experts believe that time saved by using the app can be critical for improving the effectiveness contact tracing efforts. Some virologists say when at least 60% of people in Germany use it, it would be very effective. == Functioning == The app works with the Exposure Notification Framework (what is implemented in Google Play Services for Android and in iOS) by using Bluetooth to exchange codes with app users that are within 1.5 meters of each other for a period of at least 10 minutes. Anyone who tests positive for COVID-19 can share this information voluntarily with the app. Other app users are then notified about when, how long and at what distance they had contact with the infected person within a 14-day period. Testing is available for persons on a voluntary basis. === Server architecture === Based on the Client–server model five servers are operated within the app backend: the Corona-Warn-App server. It stores the authorized keys of infected users, referred to as diagnosis keys, from the past 14 days in its database. Stored diagnosis keys are grouped into regularly updated blocks which are transmitted to the Content Delivery Network. This interface supplies the keys for the app clients to download and locally compute a potential exposure risk. the Verification server. It is responsible for documenting the approval of the user to share their positive test result with the app and also to verify the test result. the Portal Server. It generates a so-called teleTAN token if the user did not give their consent to share their test result with the app at first but then changed their mind or if the local public health authority or test laboratory is not connected to the app system yet. the Test Result Server. It saves the test results provided by the local public health authorities or test laboratories for further use within the backend. the Federation Gateway Server. It connects to the national Corona-Warn-App servers of participating EU countries to enable transnational key exchange. By the distribution of the data on different servers the decoupling of the data becomes possible and results in an obstructed tracing of the app users. ==== Report of a positive COVID-19 test ==== The app provides a function to warn other app users by uploading their positive test result on a voluntarily and anonymous basis to the Corona-Warn-App server. In case the local public health authority or test laboratory is already connected to the app system, the user receives a QR-Code when the swab specimen is taken that can be scanned in the app. After scanning the QR-Code und the user getting authorized by the Verification server, the app receives an individual Registration token which gets stored locally and with which the status and the result of the test can be checked manually as well as automatically. If the local public health authority or test laboratory is not connected to the app system yet and the user wants to share their positive test result with other app users, it is required to request a teleTAN token by calling the verification hotline of the app. In both cases, the user can upload their diagnosis keys of the last 14 days to the Corona-Warn-App server in case their consent to share the information is given. The Corona-Warn-App server then verifies the uploaded keys by asking the Verification server if the keys are valid and if they are, the Corona-Warn-App server stores them in its database. == Privacy == The use of the app is voluntary. The app implements decentralized data storage to ensure data privacy. Employers can require that Corona-Warn be installed on company phones, but can not compel its use on private phones. == Funding == The open source app, which costs €20 million to develop is intended to supplement human contact tracing efforts, which Germany put in place during the early stages of the COVID-19 pandemic in Germany. In August 2022, a spokesperson for the German ministry of health announced that the total costs including all additional developments are now estimated to be closer to €150m. == Interoperability == At its start the app only worked in Germany, and Jens Spahn, than Federal Minister of Health (CDU), has said the development of a Europe-wide system is a future goal. With the update published on 19 October 2020 the app supports key-exchanges with the EU Interoperability Gateway and is therefore able to communicate with contact tracing apps from Ireland and Italy. Austria, Belgium, Czech Republic, Croatia, Cyprus, Denmark, Finland, Ireland, Italy, Latvia, Malta, Netherlands, Norway, Poland, Slovenia, Spain and Switzerland had joined the gateway as well and are also able to exchange keys with Corona-Warn-App. The app can be downloaded in many App stores outside of Germany. However, as of August 2021, the app is still unavailable for those of notable national German minorities like Turks, Russians or Ukrainians, who use App stores of their home countries. == Software variants == An unofficial Corona-Warn-App has been released on F-Droid, making the app available without proprietary components on Android phones. == Literature == Thomas Köllmann: Die Corona-Warn-App – Schnittstelle zwischen Datenschutz- und Arbeitsrecht. In: Neue Zeitschrift für Arbeitsrecht. Nr. 13, 10. Juli 2020, S. 831–836.
Car–Parrinello molecular dynamics
Car–Parrinello molecular dynamics (CPMD) refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. The CPMD method is one of the major methods for calculating ab initio molecular dynamics (ab initio MD or AIMD). Ab initio molecular dynamics (AIMD) is a computational method that uses first principles through quantum mechanics to simulate the motion of atoms in a system. It is a type of molecular dynamics (MD) simulation that does not rely on empirical potentials or force fields to describe the interactions between atoms, but rather calculates these interactions entirely from the electronic structure of the system using quantum mechanics. In an ab initio MD simulation, the total energy of the system is calculated at each time step using density functional theory (DFT), Hartree-Fock (HF), or other electronic structure calculation methods. The forces acting on each atom are then determined from the gradient of the energy with respect to the atomic coordinates, and the equations of motion are solved to predict the trajectory of the atoms. AIMD permits chemical bond breaking and forming events to occur and accounts for electronic polarization effect. Therefore, Ab initio MD simulations can be used to study a wide range of phenomena, including the structural, thermodynamic, and dynamic properties of materials and chemical reactions. They are particularly useful for systems that are not well described by empirical potentials or force fields, such as systems with strong electronic correlation or systems with many degrees of freedom. However, ab initio MD simulations are computationally demanding and require significant computational resources. The CPMD method is related to the more common Born–Oppenheimer molecular dynamics (BOMD) method in that the quantum mechanical effect of the electrons is included in the calculation of energy and forces for the classical motion of the nuclei. CPMD and BOMD are different types of AIMD. However, whereas BOMD treats the electronic structure problem within the time-independent Schrödinger equation, CPMD explicitly includes the electrons as active degrees of freedom, via (fictitious) dynamical variables. The software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. == Car–Parrinello method == The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, who were subsequently awarded the Dirac Medal by ICTP in 2009. In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. In this way, an explicit electronic minimization at each time step, as done in Born–Oppenheimer MD, is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keeps them on the electronic ground state corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this adiabaticity condition, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the one (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics. Currently, the CPMD method can be applied to systems that consist of a few tens or hundreds of atoms and access timescales on the order of tens of picoseconds. == General approach == In CPMD the core electrons are usually described by a pseudopotential and the wavefunction of the valence electrons are approximated by a plane wave basis set. The ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the density functional theory method. Kohn-Sham equations are often used to calculate the electronic structure, where electronic orbitals are expanded in a plane-wave basis set. Then, using that density, forces on the nuclei can be computed, to update the trajectories (using, e.g. the Verlet integration algorithm). In addition, however, the coefficients used to obtain the electronic orbital functions can be treated as a set of extra spatial dimensions, and trajectories for the orbitals can be calculated in this context. == Fictitious dynamics == CPMD is an approximation of the Born–Oppenheimer MD (BOMD) method. In BOMD, the electrons' wave function must be minimized via matrix diagonalization at every step in the trajectory. CPMD uses fictitious dynamics to keep the electrons close to the ground state, preventing the need for a costly self-consistent iterative minimization at each time step. The fictitious dynamics relies on the use of a fictitious electron mass (usually in the range of 400 – 800 a.u.) to ensure that there is very little energy transfer from nuclei to electrons, i.e. to ensure adiabaticity. Any increase in the fictitious electron mass resulting in energy transfer would cause the system to leave the ground-state BOMD surface. === Lagrangian === L = 1 2 ( ∑ I n u c l e i M I R ˙ I 2 + μ ∑ i o r b i t a l s ∫ d r | ψ ˙ i ( r , t ) | 2 ) − E [ { ψ i } , { R I } ] + ∑ i j Λ i j ( ∫ d r ψ i ψ j − δ i j ) , {\displaystyle {\mathcal {L}}={\frac {1}{2}}\left(\sum _{I}^{\mathrm {nuclei} }\ M_{I}{\dot {\mathbf {R} }}_{I}^{2}+\mu \sum _{i}^{\mathrm {orbitals} }\int d\mathbf {r} \ |{\dot {\psi }}_{i}(\mathbf {r} ,t)|^{2}\right)-E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]+\sum _{ij}\Lambda _{ij}\left(\int d\mathbf {r} \ \psi _{i}\psi _{j}-\delta _{ij}\right),} where μ {\displaystyle \mu } is the fictitious mass parameter; E[{ψi},{RI}] is the Kohn–Sham energy density functional, which outputs energy values when given Kohn–Sham orbitals and nuclear positions. === Orthogonality constraint === ∫ d r ψ i ∗ ( r , t ) ψ j ( r , t ) = δ i j , {\displaystyle \int d\mathbf {r} \ \psi _{i}^{}(\mathbf {r} ,t)\psi _{j}(\mathbf {r} ,t)=\delta _{ij},} where δij is the Kronecker delta. === Equations of motion === The equations of motion are obtained by finding the stationary point of the Lagrangian under variations of ψi and RI, with the orthogonality constraint. M I R ¨ I = − ∇ I E [ { ψ i } , { R I } ] {\displaystyle M_{I}{\ddot {\mathbf {R} }}_{I}=-\nabla _{I}\,E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]} μ ψ ¨ i ( r , t ) = − δ E δ ψ i ∗ ( r , t ) + ∑ j Λ i j ψ j ( r , t ) , {\displaystyle \mu {\ddot {\psi }}_{i}(\mathbf {r} ,t)=-{\frac {\delta E}{\delta \psi _{i}^{}(\mathbf {r} ,t)}}+\sum _{j}\Lambda _{ij}\psi _{j}(\mathbf {r} ,t),} where Λij is a Lagrangian multiplier matrix to comply with the orthonormality constraint. === Born–Oppenheimer limit === In the formal limit where μ → 0, the equations of motion approach Born–Oppenheimer molecular dynamics. == Software packages == There are a number of software packages available for performing AIMD simulations. Some of the most widely used packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source package for performing DFT calculations. It includes a module for AIMD. VASP: a commercial software package for performing DFT calculations. It includes a module for AIMD. Gaussian: a commercial software package that can perform AIMD. NWChem: an open-source software package for AIMD. LAMMPS: an open-source software package for performing classical and ab initio MD simulations. SIESTA: an open-source software package for AIMD. ORCA: a general-purpose quantum chemistry package. == Applications == Studying the behavior of water across different environments, such as near a hydrophobic graphene sheet. Investigating the structure and dynamics of liquid water at ambient temperature. Solving the heat transfer problems (heat conduction and thermal radiation), such as in Si/Ge superlattices. Probing the proton transfer along hydrogen-bonds in different environments, such as in 1D water chains inside carbon nanotubes. Evaluating the critical point of crystals, composites, and solid-state materials, such as aluminum. Predicting and modelling different phases and phase transitions, such as in the amorphous phase of the phase-change memory material GeSbTe. Studying the combustion of combustibles, such as lignite-water systems. Measuring th