Classical nuclear motion coupled to electronic non-adiabatic transitions

Federica Agostini; Ali Abedi; E. K.U. Gross

doi:10.1063/1.4902225

Classical nuclear motion coupled to electronic non-adiabatic transitions

Federica Agostini, Ali Abedi, E. K.U. Gross

Research output: Contribution to journal › Article › peer-review

Abstract

Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.

Original language	English
Article number	214101
Journal	Journal of Chemical Physics
Volume	141
Issue number	21
DOIs	https://doi.org/10.1063/1.4902225
State	Published - 7 Dec 2014
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.4902225

Cite this

@article{fe9a96db7840445ca6c42d3ce24097af,

title = "Classical nuclear motion coupled to electronic non-adiabatic transitions",

abstract = "Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.",

author = "Federica Agostini and Ali Abedi and Gross, \{E. K.U.\}",

note = "Publisher Copyright: {\textcopyright} 2014 AIP Publishing LLC.",

year = "2014",

month = dec,

day = "7",

doi = "10.1063/1.4902225",

language = "الإنجليزيّة",

volume = "141",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "21",

}

TY - JOUR

T1 - Classical nuclear motion coupled to electronic non-adiabatic transitions

AU - Agostini, Federica

AU - Abedi, Ali

AU - Gross, E. K.U.

PY - 2014/12/7

Y1 - 2014/12/7

N2 - Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.

AB - Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.

UR - http://www.scopus.com/inward/record.url?scp=84913582246&partnerID=8YFLogxK

U2 - 10.1063/1.4902225

DO - 10.1063/1.4902225

M3 - مقالة

SN - 0021-9606

VL - 141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

M1 - 214101

ER -

Classical nuclear motion coupled to electronic non-adiabatic transitions

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this