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

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

Jana Friedrichs
, Konstantina Damianos
, Irmgard Frank^*

^*Corresponding author for this work

Ludwig-Maximilians-Universität München (LMU)

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

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.

Original language	English
Pages (from-to)	17-24
Number of pages	8
Journal	Chemical Physics
Volume	347
Issue number	1-3
E-pub ahead of print	1 Oct 2007
DOIs	https://doi.org/10.1016/j.chemphys.2007.09.035
Publication status	Published - 23 May 2008
Externally published	Yes

UN Sustainable Development Goals (SDGs)

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

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

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.chemphys.2007.09.035

Cite this

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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. ",

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

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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 - https://www.scopus.com/pages/publications/43049162337

U2 - 10.1016/j.chemphys.2007.09.035

DO - 10.1016/j.chemphys.2007.09.035

M3 - Article

AN - SCOPUS:43049162337

SN - 0301-0104

VL - 347

SP - 17

EP - 24

JO - Chemical Physics

JF - Chemical Physics

IS - 1-3

ER -

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

Abstract

UN Sustainable Development Goals (SDGs)

Keywords

ASJC Scopus subject areas

Access to Document

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Cite this