About: Newton-X

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Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra.

Attributes	Values
rdf:type	Thing software schema:CreativeWork work wikidata:Q386724 Software
rdfs:label	Newton-X (en)
rdfs:comment	Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra. (en)
foaf:homepage	http://www.newtonx.org/
foaf:depiction
dcterms:subject	Computational chemistry software
Wikipage page ID	44414514 (xsd:integer)
Wikipage revision ID	1120552703 (xsd:integer)
Link from a Wikipage to another Wikipage	Quantum chemistry Electron mass Perl Input/output Nuclear ensemble approach Elementary charge Emission spectrum (fluorescence spectroscopy) GAMESS (US) Gaussian (software) Google Scholar Configuration interaction Vacuum permittivity Computational chemistry Femtosecond Picosecond Potential energy surface COLUMBUS C (programming language) Wave packet Wigner quasiprobability distribution John C. Tully QM/MM Fortran 90 Parallelization Molecular dynamics Born-Oppenheimer approximation Coupled cluster Ultrafast molecular process Computational chemistry software Ab initio quantum chemistry methods Absorption cross section Absorption spectroscopy Theresa Windus Mario Barbatti Speed of light Reduced Planck constant Inner product Newtonian dynamics Sharon Hammes-Schiffer Refractive index TURBOMOLE Surface hopping Multireference configuration interaction Vibronic coupling Linear response Semiempirical quantum chemistry method Dynamic allocation GAUSSIAN MCSCF Quantum chemistry computer programs TDDFT Time-dependent Schrödinger equation Wavefunction Wavefunctions
Link from a Wikipage to an external page	http://www.newtonx.org http://www.newtonx.org/ https://groups.google.com/forum/%3Ffromgroups%23!forum/newtonx https://www.youtube.com/user/mbarbatti
sameAs	Newton-X Newton-X Newton-X
dbp:wikiPageUsesTemplate	dbt:Infobox_software dbt:Reflist dbt:Short_description
thumbnail	wiki-commons:Special:FilePath/Newton-X.jpg?width=300
caption	Snapshot of Newton-X main menu. (en)
developer	M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico, H. Lischka (en)
latest release version	2.200000 (xsd:double)
logo	Newton-X.jpg (en)
operating system	Linux (en)
programming language	Perl, Fortran, C (en)
screenshot	Newton-X Menu.jpg (en)
title	Newton-X: A Package for Newtonian Dynamics Close to the Crossing Seam (en)
website	http://www.newtonx.org/
has abstract	Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra. Newton-X uses the trajectory surface hopping method, a semi-classical approximation in which the nuclei are treated classically by Newtonian dynamics, while the electrons are treated as a quantum subsystem via a local approximation of the Time-dependent Schrödinger Equation. Nonadiabatic effects (the spread of the nuclear wave packet between several states) are recovered by a stochastic algorithm, which allows individual trajectories to change between different potential energy states during the dynamics. (en)
gold:hypernym	Program
prov:wasDerivedFrom	wikipedia-en:Newton-X?oldid=1120552703&ns=0
page length (characters) of wiki page	18715 (xsd:nonNegativeInteger)
latest release version	2.2
developer	Mario Barbatti
programming language	Perl C (programming language)

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