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BigDFT
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis. Overview BigDFT implements density functional theory (DFT) by solving the Kohn–Sham equations describing the electrons in a material, expanded in a Daubechies wavelet basis set and using a self-consistent direct minimization or Davidson diagonalisation methods to determine the energy minimum. Computational efficiency is achieved through the use of fast short convolutions and pseudopotentials to describe core electrons. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out. The Daubechies wavelet basis ... [...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 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] |
Commissariat à L'énergie Atomique
The French Alternative Energies and Atomic Energy Commission or CEA ( French: Commissariat à l'énergie atomique et aux énergies alternatives), is a French public government-funded research organisation in the areas of energy, defense and security, information technologies and health technologies. The CEA maintains a cross-disciplinary culture of engineers and researchers, building on the synergies between fundamental and technological research. CEA is headed by a board headed by the general administrator (currently François Jacq since 20 April 2018), advised by the high-commissioner for atomic energy (currently Patrick Landais). Its yearly budget amounts to €5.1 billion and its permanent staff is slightly over 20,500 persons. It owned Areva. CEA was created in 1945; since then, the successive high-commissioners have been Frédéric Joliot-Curie, Francis Perrin, Jacques Yvon, Jean Teillac, Raoul Dautry, René Pellat, Bernard Bigot, Daniel Verwaerde and François Jacq. It c ... [...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] |
Computational Physics
Computational physics is the study and implementation of numerical analysis to solve problems in physics for which a quantitative theory already exists. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment. Overview In physics, different theories based on mathematical models provide very precise predictions on how systems behave. Unfortunately, it is often the case that solving the mathematical model for a particular system in order to produce a useful prediction is not feasible. This can occur, for instance, when the solution does not have a closed-form expression, or is too complicated. In such cases, numerical approximations are required. Computational phys ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry Software
Computation is any type of arithmetic or non-arithmetic calculation that follows a well-defined model (e.g., an algorithm). Mechanical or electronic devices (or, historically, people) that perform computations are known as ''computers''. An especially well-known discipline of the study of computation is computer science. Physical process of Computation Computation can be seen as a purely physical process occurring inside a closed physical system called a computer. Examples of such physical systems are digital computers, mechanical computers, quantum computers, DNA computers, molecular computers, microfluidics-based computers, analog computers, and wetware computers. This point of view has been adopted by the physics of computation, a branch of theoretical physics, as well as the field of natural computing. An even more radical point of view, pancomputationalism (inaudible word), is the postulate of digital physics that argues that the evolution of the universe is itself a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ab Initio Quantum Chemistry Methods
''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. ''Ab initio'' means "from first principles" or "from the beginning", implying that the only inputs into an ''ab initio'' calculation are physical constants. ''Ab initio'' quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn. Accuracy and scaling ''Ab initio'' electronic structure method ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
OpenCL
OpenCL (Open Computing Language) is a framework for writing programs that execute across heterogeneous platforms consisting of central processing units (CPUs), graphics processing units (GPUs), digital signal processors (DSPs), field-programmable gate arrays (FPGAs) and other processors or hardware accelerators. OpenCL specifies programming languages (based on C99, C++14 and C++17) for programming these devices and application programming interfaces (APIs) to control the platform and execute programs on the compute devices. OpenCL provides a standard interface for parallel computing using task- and data-based parallelism. OpenCL is an open standard maintained by the non-profit technology consortium Khronos Group. Conformant implementations are available from Altera, AMD, ARM, Creative, IBM, Imagination, Intel, Nvidia, Qualcomm, Samsung, Vivante, Xilinx, and ZiiLABS. Overview OpenCL views a computing system as consisting of a number of ''compute devices'', which migh ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CUDA
CUDA (or Compute Unified Device Architecture) is a parallel computing platform and application programming interface (API) that allows software to use certain types of graphics processing units (GPUs) for general purpose processing, an approach called general-purpose computing on GPUs (GPGPU). CUDA is a software layer that gives direct access to the GPU's virtual instruction set and parallel computational elements, for the execution of compute kernels. CUDA is designed to work with programming languages such as C, C++, and Fortran. This accessibility makes it easier for specialists in parallel programming to use GPU resources, in contrast to prior APIs like Direct3D and OpenGL, which required advanced skills in graphics programming. CUDA-powered GPUs also support programming frameworks such as OpenMP, OpenACC and OpenCL; and HIP by compiling such code to CUDA. CUDA was created by Nvidia. When it was first introduced, the name was an acronym for Compute Unified Device Architectur ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Graphics Processing Units
A graphics processing unit (GPU) is a specialized electronic circuit designed to manipulate and alter memory to accelerate the creation of images in a frame buffer intended for output to a display device. GPUs are used in embedded systems, mobile phones, personal computers, workstations, and game consoles. Modern GPUs are efficient at manipulating computer graphics and image processing. Their parallel structure makes them more efficient than general-purpose central processing units (CPUs) for algorithms that process large blocks of data in parallel. In a personal computer, a GPU can be present on a video card or embedded on the motherboard. In some CPUs, they are embedded on the CPU die. In the 1970s, the term "GPU" originally stood for ''graphics processor unit'' and described a programmable processing unit independently working from the CPU and responsible for graphics manipulation and output. Later, in 1994, Sony used the term (now standing for ''graphics processing unit'') i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Boundary Condition
In mathematics, in the field of differential equations, a boundary value problem is a differential equation together with a set of additional constraints, called the boundary conditions. A solution to a boundary value problem is a solution to the differential equation which also satisfies the boundary conditions. Boundary value problems arise in several branches of physics as any physical differential equation will have them. Problems involving the wave equation, such as the determination of normal modes, are often stated as boundary value problems. A large class of important boundary value problems are the Sturm–Liouville problems. The analysis of these problems involves the eigenfunctions of a differential operator. To be useful in applications, a boundary value problem should be well posed. This means that given the input to the problem there exists a unique solution, which depends continuously on the input. Much theoretical work in the field of partial differential eq ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Poisson's Equation
Poisson's equation is an elliptic partial differential equation of broad utility in theoretical physics. For example, the solution to Poisson's equation is the potential field caused by a given electric charge or mass density distribution; with the potential field known, one can then calculate electrostatic or gravitational (force) field. It is a generalization of Laplace's equation, which is also frequently seen in physics. The equation is named after French mathematician and physicist Siméon Denis Poisson. Statement of the equation Poisson's equation is \Delta\varphi = f where \Delta is the Laplace operator, and f and \varphi are real or complex-valued functions on a manifold. Usually, f is given and \varphi is sought. When the manifold is Euclidean space, the Laplace operator is often denoted as and so Poisson's equation is frequently written as \nabla^2 \varphi = f. In three-dimensional Cartesian coordinates, it takes the form \left( \frac + \frac + \frac \right)\varphi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Multi-resolution Analysis
A multiresolution analysis (MRA) or multiscale approximation (MSA) is the design method of most of the practically relevant discrete wavelet transforms (DWT) and the justification for the algorithm of the fast wavelet transform (FWT). It was introduced in this context in 1988/89 by Stephane Mallat and Yves Meyer and has predecessors in the microlocal analysis in the theory of differential equations (the ''ironing method'') and the pyramid methods of image processing as introduced in 1981/83 by Peter J. Burt, Edward H. Adelson anJames L. Crowley Definition A multiresolution analysis of the Lebesgue space L^2(\mathbb) consists of a sequence of nested subspaces ::\\dots\subset V_1\subset V_0\subset V_\subset\dots\subset V_\subset V_\subset\dots\subset L^2(\R) that satisfies certain self-similarity relations in time-space and scale-frequency, as well as completeness and regularity relations. * ''Self-similarity'' in ''time'' demands that each subspace ''Vk'' is invariant under sh ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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