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ABINIT
ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License. ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids. It is developed collaboratively by researchers throughout the world. A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the nanohub. The latest version 9.6.1 was released on October 04, 2021. Overview ABINIT implements density functional theory by solving the Kohn–Sham equations describing the electrons in a material, expanded in a plane wave basis set and using a self-consistent conjugate gradient method to determine the energy minimum. Computational efficiency is achieved through the use of fast Fourier transforms, and pseudopotentials to describe core elect ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Quantum Chemistry And Solid State Physics Software
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 method Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where ...s. The programs include both open source 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] |
Bethe–Salpeter Equation
The Bethe–Salpeter equation (named after Hans Bethe and Edwin Salpeter) describes the bound states of a two-body (particles) quantum field theoretical system in a relativistically covariant formalism. The equation was actually first published in 1950 at the end of a paper by Yoichiro Nambu, but without derivation. Due to its generality and its application in many branches of theoretical physics, the Bethe–Salpeter equation appears in many different forms. One form, that is quite often used in high energy physics is : \Gamma(P,p) =\int\!\frac \; K(P,p,k)\, S(k-\tfrac) \,\Gamma(P,k)\, S(k+\tfrac) where ''Γ'' is the Bethe–Salpeter amplitude, ''K'' the interaction and ''S'' the propagators of the two participating particles. In quantum theory, bound states are objects with lifetimes that are much longer than the time-scale of the interaction ruling their structure (otherwise they are called resonances). Thus the constituents interact essentially infinitely many times. By ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GW Approximation
The ''GW'' approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons. The approximation is that the expansion of the self-energy ''Σ'' in terms of the single particle Green's function ''G'' and the screened Coulomb interaction ''W'' (in units of \hbar=1) : \Sigma = iGW - GWGWG + \cdots can be truncated after the first term: : \Sigma \approx iG W In other words, the self-energy is expanded in a formal Taylor series in powers of the screened interaction ''W'' and the lowest order term is kept in the expansion in GWA. Theory The above formulae are schematic in nature and show the overall idea of the approximation. More precisely, if we label an electron coordinate with its position, spin, and time and bundle all three into a composite index (the numbers 1, 2, etc.), we have : \Sigma(1,2) = iG(1,2)W(1^+,2) - \int d3 \int d4 \, G(1,3)G(3,4)G(4,2)W(1,4)W(3,2) + ... where the "+" superscript means the time index is shif ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Open-source Software
Open-source software (OSS) is computer software that is released under a license in which the copyright holder grants users the rights to use, study, change, and distribute the software and its source code to anyone and for any purpose. Open-source software may be developed in a collaborative public manner. Open-source software is a prominent example of open collaboration, meaning any capable user is able to participate online in development, making the number of possible contributors indefinite. The ability to examine the code facilitates public trust in the software. Open-source software development can bring in diverse perspectives beyond those of a single company. A 2008 report by the Standish Group stated that adoption of open-source software models has resulted in savings of about $60 billion per year for consumers. Open source code can be used for studying and allows capable end users to adapt software to their personal needs in a similar way user scripts a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Software Suite
A software suite (also known as an application suite) is a collection of computer programs (application software, or programming software) of related functionality, sharing a similar user interface and the ability to easily exchange data with each other. Features Advantages * Less costly than buying individual packages * Identical or very similar GUI * Designed to interface with each other * Helps the learning curve of the user Disadvantages * Not all purchased features are always used by the user * Takes a significant amount of disk space ( bloatware), as compared to buying only the needed packages * Requires effort to use the packages together Types * Office suites, such as Microsoft Office * Internet suites * Graphics suite, such as Adobe Creative Cloud * IDEs, such as Eclipse, and Visual Studio See also * Application software * Package (package management system) * Runtime environment In computer programming, a runtime system or runtime environment is a sub-system ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GNU General Public License
The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the four freedoms to run, study, share, and modify the software. The license was the first copyleft for general use and was originally written by the founder of the Free Software Foundation (FSF), Richard Stallman, for the GNU Project. The license grants the recipients of a computer program the rights of the Free Software Definition. These GPL series are all copyleft licenses, which means that any derivative work must be distributed under the same or equivalent license terms. It is more restrictive than the Lesser General Public License and even further distinct from the more widely used permissive software licenses BSD, MIT, and Apache. Historically, the GPL license family has been one of the most popular software licenses in the free and open-source software domain. Prominent free software programs licensed under the GPL include the L ... [...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] |
Pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced by Hans Hellmann in 1934. Atomic physics The pseudopotential is an attempt to replace the complicated effects of the motion of the core (i.e. non- valence) electrons of an atom and its nucleus with an effective potential, or pseudopotential, so that the Schrödinger equation contains a modified effective potential term instead of the Coulombic potential term for core electrons normally found in the Schrödinger equation. The pseudopotential is an effective potential constructed to replace the atomic all-electron potential (full-potential) such that core states are eliminated ''and'' the valence electrons are described by pseudo-wavefunctions with significantly fewer nodes. This allows the pseudo-wavefunctions to be described with far ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nanohub
nanoHUB.org is a science and engineering gateway comprising community-contributed resources and geared toward education, professional networking, and interactive simulation tools for nanotechnology. Funded by the United States National Science Foundation (NSF), it is a product of the Network for Computational Nanotechnology (NCN). NCN supports research efforts in nanoelectronics; nanomaterials; nanoelectromechanical systems (NEMS); nanofluidics; nanomedicine, nanobiology; and nanophotonics. History The Network for Computational Nanotechnology was established in 2002 to create a resource for nanoscience and nanotechnology via online services for research, education, and professional collaboration. Initially a multi-university initiative of eight member institutions including Purdue University, the University of California at Berkeley, the University of Illinois at Urbana-Champaign, Massachusetts Institute of Technology, the Molecular Foundry at Lawrence Berkeley National Laborator ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Time-dependent Density Functional Theory
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields. The effect of such fields on molecules and solids can be studied with TDDFT to extract features like excitation energies, frequency-dependent response properties, and photoabsorption spectra. TDDFT is an extension of density-functional theory (DFT), and the conceptual and computational foundations are analogous – to show that the (time-dependent) wave function is equivalent to the (time-dependent) electronic density, and then to derive the effective potential of a fictitious non-interacting system which returns the same density as any given interacting system. The issue of constructing such a system is more complex for TDDFT, most notably because the time-dependent effective potential at any given instant depends on ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
