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PWscf
Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License. The latest version QE-7.1 was released on 16 June 2022. Quantum ESPRESSO Project Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRIT ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Princeton University
Princeton University is a private university, private research university in Princeton, New Jersey. Founded in 1746 in Elizabeth, New Jersey, Elizabeth as the College of New Jersey, Princeton is the List of Colonial Colleges, fourth-oldest institution of higher education in the United States and one of the nine colonial colleges chartered before the American Revolution. It is one of the highest-ranked universities in the world. The institution moved to Newark, New Jersey, Newark in 1747, and then to the current site nine years later. It officially became a university in 1896 and was subsequently renamed Princeton University. It is a member of the Ivy League. The university is governed by the Trustees of Princeton University and has an endowment of $37.7 billion, the largest List of colleges and universities in the United States by endowment, endowment per student in the United States. Princeton provides undergraduate education, undergraduate and graduate education, graduate in ... [...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] |
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] |
OpenMP
OpenMP (Open Multi-Processing) is an application programming interface (API) that supports multi-platform shared-memory multiprocessing programming in C, C++, and Fortran, on many platforms, instruction-set architectures and operating systems, including Solaris, AIX, FreeBSD, HP-UX, Linux, macOS, and Windows. It consists of a set of compiler directives, library routines, and environment variables that influence run-time behavior. OpenMP is managed by the nonprofit technology consortium ''OpenMP Architecture Review Board'' (or ''OpenMP ARB''), jointly defined by a broad swath of leading computer hardware and software vendors, including Arm, AMD, IBM, Intel, Cray, HP, Fujitsu, Nvidia, NEC, Red Hat, Texas Instruments, and Oracle Corporation. OpenMP uses a portable, scalable model that gives programmers a simple and flexible interface for developing parallel applications for platforms ranging from the standard desktop computer to the supercomputer. An application built wi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Car–Parrinello Molecular Dynamics
Car–Parrinello molecular dynamics or 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-inito MD or AIMD). Ab initio molecular dynamics (ab initio MD) is a computational method that uses first principles, or fundamental laws of nature, 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 directly 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) or another method of quantum chemistry. The forces acting on each atom are then de ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nuclear Magnetic Resonance
Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca. 20 tesla, the frequency is similar to VHF and UHF television broadcasts (60–1000 MHz). NMR results from specific magnetic properties of certain atomic nuclei. Nuclear magnetic resonance spectroscopy is widely used to determine the structure of organic molecules in solution and study molecular physics and crystals as well as non-crystalline materials. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron Paramagnetic Resonance
Electron paramagnetic resonance (EPR) or electron spin resonance (ESR) spectroscopy is a method for studying materials that have unpaired electrons. The basic concepts of EPR are analogous to those of nuclear magnetic resonance (NMR), but the spins excited are those of the electrons instead of the atomic nuclei. EPR spectroscopy is particularly useful for studying metal complexes and organic radicals. EPR was first observed in Kazan State University by Soviet physicist Yevgeny Zavoisky in 1944, and was developed independently at the same time by Brebis Bleaney at the University of Oxford. Theory Origin of an EPR signal Every electron has a magnetic moment and spin quantum number s = \tfrac , with magnetic components m_\mathrm = + \tfrac or m_\mathrm = - \tfrac . In the presence of an external magnetic field with strength B_\mathrm , the electron's magnetic moment aligns itself either antiparallel ( m_\mathrm = - \tfrac ) or parallel ( m_\mathrm = + \tfrac ) to the fie ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C (programming Language)
C (''pronounced like the letter c'') is a General-purpose language, general-purpose computer programming language. It was created in the 1970s by Dennis Ritchie, and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted CPUs. It has found lasting use in operating systems, device drivers, protocol stacks, though decreasingly for application software. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems. A successor to the programming language B (programming language), B, C was originally developed at Bell Labs by Ritchie between 1972 and 1973 to construct utilities running on Unix. It was applied to re-implementing the kernel of the Unix operating system. During the 1980s, C gradually gained popularity. It has become one of the measuring programming language popularity, most widely used programming languages, with C compilers avail ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
