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ONETEP
ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal generalized Wannier functions (NGWFs) expressed in terms of periodic cardinal sine (psinc) functions, which are in turn equivalent to a basis of plane-waves. ONETEP therefore combines the advantages of the plane-wave approach (controllable accuracy and variational convergence of the total energy with respect to the size of the basis) with computational effort that scales linearly with the size of the system. The ONETEP approach involves simultaneous optimization of the density kernel (a generalization of occupation numbers to non-orthogonal basis, which represents the density matrix in the basis of NGWFs) and the NGWFs themselves. The optimized NGWFs then provide a minimal localized basis set, which can be considerably smaller in size, but of equal or higher accuracy, than the unoptimized basis sets used ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry Computer Programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ... and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Overview The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing packages in quantum chemistry and solid-state physics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Materials Studio
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics. This software is used in advanced research of various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics, and so on, by universities (e.g., North Dakota State University), research centers, and high tech companies. Materials Studio is a client–server model software package with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics (SGI) Altix) and HP XC clusters. Software components *Analytical and Crystallization: to investigate, predict, and modify crystal structure and crystal growth. **Morphology **Polymorph Predictor **Reflex, Reflex Plus, Reflex QPA: to assist the interpretat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
University Of Warwick
The University of Warwick ( ; abbreviated as ''Warw.'' in post-nominal letters) is a public research university on the outskirts of Coventry between the West Midlands (county), West Midlands and Warwickshire, England. The university was founded in 1965 as part of a government initiative to expand higher education. The Warwick Business School was established in 1967, the Warwick Law School in 1968, WMG, University of Warwick, Warwick Manufacturing Group (WMG) in 1980, and Warwick Medical School in 2000. Warwick incorporated Coventry College of Education in 1979 and Horticulture Research International in 2004. Warwick is primarily based on a campus on the outskirts of Coventry, with a satellite campus in Wellesbourne and a central London base at the Shard. It is organised into three faculties—Arts, Science Engineering and Medicine, and Social Sciences—within which there are 32 departments. As of 2021, Warwick has around 29,534 full-time students and 2,691 academic and research ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Accelrys
BIOVIA is a software company headquartered in the United States, with representation in Europe and Asia. It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospace, energy and chemical industries. Previously named Accelrys, it is a wholly owned subsidiary of Dassault Systèmes after an April 2014 acquisition and has been renamed BIOVIA. History Accelrys was formed in 2001 as a wholly owned subsidiary of Pharmacopeia, Inc. from the fusion of five companies: Molecular Simulations Inc., Synopsys Scientific Systems, Oxford Molecular, the Genetics Computer Group (GCG), and Synomics Ltd. MSI, itself a result of the combination of Biodesign, Cambridge Molecular Design, Polygen and, later, Biocad and Biosym Technologies. In late 2003, Pharmacopeia, Inc. separated its drug discovery and software development businesses. The drug discovery company retained the name Pharmacopeia and remained in Princeton ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gdańsk University Of Technology
The Gdańsk University of Technology (Gdańsk Tech, former ''GUT''; pl, Politechnika Gdańska) is a technical university in the Wrzeszcz borough of Gdańsk, and one of the oldest universities in Poland. It has eight faculties and with 41 fields of study and more than 18 thousand undergraduate, as well as about 626 doctoral students. It employs 2768 people, including 1313 academic teachers. Some degree courses and various specialisations are taught in English. Moreover, some of the courses offered by Gdańsk Tech are unique in Poland, for instance ones in Construction Chemistry, Nanotechnology, Geodesy and Cartography, as well as Engineering of Natural Resources. Students have access to specialist laboratories, lecture theatres with multimedia facilities, a library with 1.2 million volumes and various sports facilities. Undergraduates can also join one or more of 60 student science or language societies as well as other organisations. Gdańsk Tech is the first and only P ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Imperial College London
Imperial College London (legally Imperial College of Science, Technology and Medicine) is a public research university in London, United Kingdom. Its history began with Prince Albert, consort of Queen Victoria, who developed his vision for a cultural area that included the Royal Albert Hall, Victoria & Albert Museum, Natural History Museum and royal colleges. In 1907, Imperial College was established by a royal charter, which unified the Royal College of Science, Royal School of Mines, and City and Guilds of London Institute. In 1988, the Imperial College School of Medicine was formed by merging with St Mary's Hospital Medical School. In 2004, Queen Elizabeth II opened the Imperial College Business School. Imperial focuses exclusively on science, technology, medicine, and business. The main campus is located in South Kensington, and there is an innovation campus in White City. Facilities also include teaching hospitals throughout London, and with Imperial College Healthcare ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
University Of Southampton
, mottoeng = The Heights Yield to Endeavour , type = Public research university , established = 1862 – Hartley Institution1902 – Hartley University College1913 – Southampton University College1952 – gained university status by royal charter , chancellor = Ruby Wax , vice_chancellor = Mark E. Smith , head_label = Visitor , head = Penny Mordaunt , location = Southampton, Hampshire, England , campus = City Campus , academic_staff = 2,715 (2020) , administrative_staff = 5,001 , students = () , undergrad = () , postgrad = () , colours = Navy blue, light sea green and dark red , endowment = £14.9 million , budget = £578.4 million , affiliations = ACU EUAPort-City University LeagueRussell GroupSES (universities), SESSET ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Software
Software is a set of computer programs and associated documentation and data. This is in contrast to hardware, from which the system is built and which actually performs the work. At the lowest programming level, executable code consists of machine language instructions supported by an individual processor—typically a central processing unit (CPU) or a graphics processing unit (GPU). Machine language consists of groups of binary values signifying processor instructions that change the state of the computer from its preceding state. For example, an instruction may change the value stored in a particular storage location in the computer—an effect that is not directly observable to the user. An instruction may also invoke one of many input or output operations, for example displaying some text on a computer screen; causing state changes which should be visible to the user. The processor executes the instructions in the order they are provided, unless it is instructed ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
The University Of Cambridge
, mottoeng = Literal: From here, light and sacred draughts. Non literal: From this place, we gain enlightenment and precious knowledge. , established = , other_name = The Chancellor, Masters and Scholars of the University of Cambridge , type = Public research university , endowment = £7.121 billion (including colleges) , budget = £2.308 billion (excluding colleges) , chancellor = The Lord Sainsbury of Turville , vice_chancellor = Anthony Freeling , students = 24,450 (2020) , undergrad = 12,850 (2020) , postgrad = 11,600 (2020) , city = Cambridge , country = England , campus_type = , sporting_affiliations = The Sporting Blue , colours = Cambridge Blue , website = , logo = University of Cambridge logo. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Matrix
In quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent ''mixed states''. Mixed states arise in quantum mechanics in two different situations: first when the preparation of the system is not fully known, and thus one must deal with a statistical ensemble of possible preparations, and second when one wants to describe a physical system which is entangled with another, without describing their combined state. Density matrices are thus crucial tools in areas of quantum mechanics that deal with mixed states, such as quantum statistical mechanics, open quantum systems, quantum decoherence, and quantum information. Definition and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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