SITIOS WEB DE ESPAñA
CATALOGAR
Información de dominio y sitio web:
cp2k.es
Acerca del sitio:
Nombre de dominio - cp2k.es
Título del sitio - Título del sitio no disponible
Ir al sitio web - enlace bloqueado
Site Logo
There is no Open Graph data at cp2k.es
Información para el dominio cp2k.es
dirección IP:
servidores de nombres de dominio:
ns2.domaindiscount24.net ns3.domaindiscount24.net ns1.domaindiscount24.net
Todos los registros:
☆ cp2k.es. 21592 IN SOA ns1.domaindiscount24.net. tech.key-systems.net. 2021102800 10800 3600 604800 28800
☆ cp2k.es. 21592 IN NS ns2.domaindiscount24.net.
☆ cp2k.es. 21592 IN NS ns3.domaindiscount24.net.
☆ cp2k.es. 21592 IN NS ns1.domaindiscount24.net.
☆ cp2k.es. 592 IN A 5.22.145.16
☆ cp2k.es. 592 IN A 5.22.145.121
☆ cp2k.es. 592 IN AAAA 2a00:18e0:5:3:dfe2:c743:85aa:61bc
☆ cp2k.es. 592 IN AAAA 2a00:18e0:5:2:7577:4e4d:413b:f507
Brief facts about cp2k:
CP2K is a freely available 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 using a mixed Gaussian and plane waves approach via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential. The Gaussian and Augmented Plane Waves method 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.
Computational chemistry - Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids.
Molecular dynamics - Molecular dynamics is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Monte Carlo algorithm - In computing, a Monte Carlo algorithm is a randomized algorithm whose output may be incorrect with a certain probability. Two examples of such algorithms are the Karger–Stein algorithm and the Monte Carlo algorithm for minimum feedback arc set.
Energy minimization - In the field of computational chemistry, energy minimization is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the...
Quantum chemistry - Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules...
Ab initio quantum chemistry methods - Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.
Monte Carlo particle physics software
Free software programmed in Fortran
Density functional theory software
Monte Carlo molecular modelling software
Scientific simulation software
Computational chemistry software
© DMS 2011-