Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00562533" target="_blank" >RIV/61388955:_____/22:00562533 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0334846" target="_blank" >https://hdl.handle.net/11104/0334846</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.2c00804" target="_blank" >10.1021/acs.jctc.2c00804</a>
Alternative languages
Result language
angličtina
Original language name
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
Original language description
Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistry for photophysical and photochemical investigations. This paper describes the main features of these methods and how they are implemented in Newton-X. It emphasizes the newest developments, including zero-point-energy leakage correction, dynamics on complex-valued potential energy surfaces, dynamics induced by incoherent light, dynamics based on machine-learning potentials, exciton dynamics of multiple chromophores, and supervised and unsupervised machine learning techniques. Newton-X is interfaced with several third-party quantum-chemistry programs, spanning a broad spectrum of electronic structure methods.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-06860S" target="_blank" >GA19-06860S: Time evolution of conjugated systems in excited states by surface hopping nonadiabatic molecular dynamics</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
18
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
6851-6865
UT code for WoS article
000883681300001
EID of the result in the Scopus database
2-s2.0-85139566036