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The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. [2]
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 state optimization using NEB or dimer method.
Quantum lambda calculi are extensions of the classical lambda calculus introduced by Alonzo Church and Stephen Cole Kleene in the 1930s. The purpose of quantum lambda calculi is to extend quantum programming languages with a theory of higher-order functions. The first attempt to define a quantum lambda calculus was made by Philip Maymin in 1996 ...
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.
Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2] [3] 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.
Although most theories of physics are based on real numbers, quantum theory was the first to be formulated in terms of operators acting on complex Hilbert spaces. This has puzzled countless physicists, including the fathers of the theory, for whom a real version of quantum theory, in terms of real operators, seemed much more natural.
MOPAC was originally developed in Michael Dewar's research group in the early 1980's and released as public domain software on the Quantum Chemistry Program Exchange in 1983. [7] It became commercial software in 1993, developed and distributed by Fujitsu , and Stewart Computational Chemistry took over commercial development and distribution in ...
Forms Data Format is defined in the PDF specification (since PDF 1.2). The Forms Data Format can be used when submitting form data to a server, receiving the response, and incorporating it into the interactive form. It can also be used to export form data to stand-alone files that can be imported back into the corresponding PDF interactive form.