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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 th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanical
Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales. Most theories in classical physics can be derived from quantum mechanics as an approximation valid at large (macroscopic) scale. Quantum mechanics differs from classical physics in that energy, momentum, angular momentum, and other quantities of a bound system are restricted to discrete values ( quantization); objects have characteristics of both particles and waves (wave–particle duality); and there are limits to how ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Initial Condition
In mathematics and particularly in dynamic systems, an initial condition, in some contexts called a seed value, is a value of an evolving variable at some point in time designated as the initial time (typically denoted ''t'' = 0). For a system of order ''k'' (the number of time lags in discrete time, or the order of the largest derivative in continuous time) and dimension ''n'' (that is, with ''n'' different evolving variables, which together can be denoted by an ''n''-dimensional coordinate vector), generally ''nk'' initial conditions are needed in order to trace the system's variables forward through time. In both differential equations in continuous time and difference equations in discrete time, initial conditions affect the value of the dynamic variables (state variables) at any future time. In continuous time, the problem of finding a closed form solution for the state variables as a function of time and of the initial conditions is called the initial value p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dalton (program)
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster theories. Version 2.0 of DALTON added support for density functional theory calculations. There are many authors, including Trygve Helgaker, Poul Jørgensen and Kenneth Ruud. Dalton switched to the open source GNU LGPL licence in August 2017. See also * Quantum chemistry software * Centre for Theoretical and Computational Chemistry The Centre for Theoretical and Computational Chemistry (CTCC) was founded by the Norwegian Research Council in 2007. The duration of the project is ten years. The CTCC is split in two units. One unit is located at the Department of Chemistry, Unive ... External links Dalton project homepage References Computational chemistry software {{science-software-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CP2K
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical ( AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition sta ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
DeMon2k
A demon is a malevolent supernatural entity. Historically, belief in demons, or stories about demons, occurs in religion, occultism, literature, fiction, mythology, and folklore; as well as in media such as comics, video games, movies, anime, and television series. Belief in demons probably goes back to the Paleolithic age, stemming from humanity's fear of the unknown, the strange and the horrific. ''A Dictionary of Comparative Religion'' edited by S.G.F. Brandon 1970 In ancient Near Eastern religions and in the Abrahamic religions, including early Judaism and ancient-medieval Christian demonology, a demon is considered a harmful spiritual entity which may cause demonic possession, calling for an exorcism. Large portions of Jewish demonology, a key influence on Christianity and Islam, originated from a later form of Zoroastrianism, and was transferred to Judaism during the Persian era. Demons may or may not also be considered to be devils: minions of the Devil. In m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Amsterdam Density Functional
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary. Nowadays many other academic groups are contributing to the software. Software for Chemistry & Materials (SCM), formerly known as Scientific Computing & Modelling is a spin-off company from the Baerends group. SCM has been coordinating the development and distribution of ADF since 1995. Together with the rise in popularity of DFT in the nineties, ADF has become a popular computational chemistry software package used in the industrial and academic research. ADF excels in spectroscopy, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces. The Amster ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gaussian (software)
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc. Standard abilities According to the most recent Gaussian manual, the package can do: *Molecular mechanics **AMBER **Universal force field (UFF) **DREIDING force field *Semi-empirical quantum chemistry method calculations **Austin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Giovanni Vignale
Giovanni Vignale is an Italian American physicist and Professor of Physics at the University of Missouri. Vignale is known for his work on density functional theory - a theoretical approach to the quantum many-body problem - and for several contributions to many-particle physics and spintronics. He is also the author of a monograph on the "Quantum Theory of the Electron Liquid" (with Gabriele F. Giuliani) and a book entitled "The Beautiful Invisible - Creativity, imagination, and theoretical physics". Life Vignale was born in Naples, Italy, in 1957 and studied physics at the Scuola Normale Superiore in Pisa, where he graduated in 1979. He completed his Ph.D. at Northwestern University in 1984, with a thesis on "Collective modes, effective interactions and superconductivity in the electron-hole liquid". He was a postdoctoral researcher at the Max-Planck-Institute for Solid State Research in Stuttgart, Germany and at Oak Ridge National Laboratory in Oak Ridge, Tennessee, before ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dirac Action
Distributed Research using Advanced Computing (DiRAC) is an integrated supercomputing facility used for research in particle physics, astronomy and cosmology in the United Kingdom. DiRAC makes use of multi-core processors and provides a variety of computer architectures for use by the research community. DiRAC and DiRAC II Initially DiRAC was funded with an investment of £12 million from the Government of the United Kingdom's Large Facilities Capital Fund combined with funds from the Science and Technology Facilities Council (STFC) and a consortium of universities in the UK. In 2012, the DiRAC facility was upgraded with a further £15 million of UK government capital to create DiRAC II which has five installations: # University of Cambridge HPC Service with 10000 cores and 1 Petabyte clustered file system # Cambridge Cosmos shared memory Service with 1856 cores, 14 Terabytes of globally shared memory with Intel Xeon Phi coprocessors # University of Leicester IT Services w ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Partial Differential Equation
In mathematics, a partial differential equation (PDE) is an equation which imposes relations between the various partial derivatives of a Multivariable calculus, multivariable function. The function is often thought of as an "unknown" to be solved for, similarly to how is thought of as an unknown number to be solved for in an algebraic equation like . However, it is usually impossible to write down explicit formulas for solutions of partial differential equations. There is, correspondingly, a vast amount of modern mathematical and scientific research on methods to Numerical methods for partial differential equations, numerically approximate solutions of certain partial differential equations using computers. Partial differential equations also occupy a large sector of pure mathematics, pure mathematical research, in which the usual questions are, broadly speaking, on the identification of general qualitative features of solutions of various partial differential equations, such a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms ''atomic orbital'' and ''molecular orbital'' were introduced by Robert S. Mulliken in 1932 to mean ''one-electron orbital wave functions''. At an elementary level, they are used to describe the ''region'' of space in which a function has a significant amplitude. In an isolated atom, the orbital electrons' location is determined by functions called atomic orbitals. When multiple atoms combine chemically into a molecule, the electrons' locations are determined by the molecule as a whole, so the atomic orbitals combine to form molecular orbitals. The electrons from the constituent atoms occupy the molecular orbitals. Mathematically, molecular orbitals are an approximate solution to the Schrödin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Slater Determinant
In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system. It satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions).Molecular Quantum Mechanics Parts I and II: An Introduction to QUANTUM CHEMISTRY (Volume 1), P. W. Atkins, Oxford University Press, 1977, . Only a small subset of all possible fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity. The Slater determinant arises from the consideration of a wave function for a collection of electrons, each with a wave function known as the spin-orbital \chi(\mathbf), where \mathbf denotes the position and spin of a single electron. A Slater determinant containing two electrons with the same spin orbital would correspond to a wave function that is zero everywhere. The Slater determinant is named ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
