Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00423992" target="_blank" >RIV/61388955:_____/14:00423992 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/wcms.1158" target="_blank" >http://dx.doi.org/10.1002/wcms.1158</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/wcms.1158" target="_blank" >10.1002/wcms.1158</a>
Alternative languages
Result language
angličtina
Original language name
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
Original language description
The Newton-X program is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods. Its modular design allows Newton-X to be easily linked to any quantum-chemistry package that can provide excited-state energygradients. At the current version, Newton-X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self-consistent field, time-dependent density functional theory, and other methods. Nonadiabatic dynamics simulations with a hybrid combination of methods, such as Quantum-Mechanics/Molecular-Mechanics, are also possible. Moreover, Newton-X can be used for the simulation of absorption and emission spectra. The code is distributed free of charge for noncommercial and nonprofit uses at www.newtonx.org.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP208%2F12%2F0559" target="_blank" >GAP208/12/0559: Ab initio molecular dynamics with non-adiabatic and spin-orbit effects applied to time-dependent fluorescence</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Wiley Interdisciplinary Reviews - Computational Molecular Science
ISSN
1759-0876
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
26-33
UT code for WoS article
000328646100003
EID of the result in the Scopus database
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