Solving restricted open-shell equations in excited state molecular dynamics simulations

Jana Friedrichs; Konstantina Damianos; Irmgard Frank

doi:10.1016/j.chemphys.2007.09.035

Details

Original language	English
Pages (from-to)	17-24
Number of pages	8
Journal	Chemical Physics
Volume	347
Issue number	1-3
Early online date	1 Oct 2007
Publication status	Published - 23 May 2008
Externally published	Yes

Abstract

Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.

Keywords

Density functional theory, Ethene, Excited state, Molecular dynamics, Pyrrole, Restricted open-shell theory

ASJC Scopus subject areas

Physics and Astronomy(all)
General Physics and Astronomy
Chemistry(all)
Physical and Theoretical Chemistry

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Cite this

Solving restricted open-shell equations in excited state molecular dynamics simulations. / Friedrichs, Jana; Damianos, Konstantina; Frank, Irmgard.
In: Chemical Physics, Vol. 347, No. 1-3, 23.05.2008, p. 17-24.

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

Friedrichs, J, Damianos, K & Frank, I 2008, 'Solving restricted open-shell equations in excited state molecular dynamics simulations', Chemical Physics, vol. 347, no. 1-3, pp. 17-24. https://doi.org/10.1016/j.chemphys.2007.09.035

Friedrichs, J., Damianos, K., & Frank, I. (2008). Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics, 347(1-3), 17-24. https://doi.org/10.1016/j.chemphys.2007.09.035

Friedrichs J, Damianos K, Frank I. Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics. 2008 May 23;347(1-3):17-24. Epub 2007 Oct 1. doi: 10.1016/j.chemphys.2007.09.035

Friedrichs, Jana ; Damianos, Konstantina ; Frank, Irmgard. / Solving restricted open-shell equations in excited state molecular dynamics simulations. In: Chemical Physics. 2008 ; Vol. 347, No. 1-3. pp. 17-24.

Download

@article{a3584493c0b9428da7fd637d89184ef6,

title = "Solving restricted open-shell equations in excited state molecular dynamics simulations",

abstract = "Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.",

keywords = "Density functional theory, Ethene, Excited state, Molecular dynamics, Pyrrole, Restricted open-shell theory",

author = "Jana Friedrichs and Konstantina Damianos and Irmgard Frank",

note = "Funding Information: Financial support by the Deutsche Forschungsgemeinschaft (SFB 486, {\textquoteleft}Manipulation von Materie auf der Nanometerskala{\textquoteright}) and by the excellence cluster {\textquoteleft}Nanosystems Initiative Munich{\textquoteright} is gratefully acknowledged. ",

year = "2008",

month = may,

day = "23",

doi = "10.1016/j.chemphys.2007.09.035",

language = "English",

volume = "347",

pages = "17--24",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "1-3",

}

Download

TY - JOUR

T1 - Solving restricted open-shell equations in excited state molecular dynamics simulations

AU - Friedrichs, Jana

AU - Damianos, Konstantina

AU - Frank, Irmgard

N1 - Funding Information: Financial support by the Deutsche Forschungsgemeinschaft (SFB 486, ‘Manipulation von Materie auf der Nanometerskala’) and by the excellence cluster ‘Nanosystems Initiative Munich’ is gratefully acknowledged.

PY - 2008/5/23

Y1 - 2008/5/23

N2 - Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.

AB - Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.

KW - Density functional theory

KW - Ethene

KW - Excited state

KW - Molecular dynamics

KW - Pyrrole

KW - Restricted open-shell theory

UR - http://www.scopus.com/inward/record.url?scp=43049162337&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2007.09.035

DO - 10.1016/j.chemphys.2007.09.035

M3 - Article

AN - SCOPUS:43049162337

VL - 347

SP - 17

EP - 24

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 1-3

ER -

Research@Leibniz University