Simulation of Electronic and Geometric Degrees of Freedom Using a kink-Based Path Integral Formulation: Application to Molecular Systems

Randall W. Hall

Simulation of Electronic and Geometric Degrees of Freedom Using a kink-Based Path Integral Formulation: Application to Molecular Systems

Randall W. Hall

Department of Chemistry, Louisiana State University, Baton Rouge

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

Abstract

A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH₄, NH₃, and H₂O demonstrate this method to be accurate for both geometries and energies. Comparison with DFT and MP2 level calculations show the path integral approach to produce energies in close agreement with MP2 energies and geometries in close agreement with both DFT and MP2 results.

Original language	American English
Article number	164112
Journal	The Journal of Chemical Physics
Volume	122
Issue number	16
State	Published - Jan 1 2005
Externally published	Yes

Funding

It is a pleasure to acknowledge Professor Neil Kester for useful discussions. The GAUSSIAN 98 calculations were performed by Cheri McFerrin. This work was partially supported by NSF Grant No. CHE 9977124 and by the Center for Computation and Technology at LSU.

Funders	Funder number
Center for Computation and Technology
National Science Foundation	CHE 9977124
Directorate for Mathematical and Physical Sciences	9977124

ASJC Scopus Subject Areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Keywords

Excited States
Light Emitting Diodes
Ab Initio Calculations
Ground States
Monte Carlo Methods

Disciplines

Chemistry

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AB - A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH4, NH3, and H2O demonstrate this method to be accurate for both geometries and energies. Comparison with DFT and MP2 level calculations show the path integral approach to produce energies in close agreement with MP2 energies and geometries in close agreement with both DFT and MP2 results.

KW - Excited States

KW - Light Emitting Diodes

KW - Ab Initio Calculations

KW - Ground States

KW - Monte Carlo Methods

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Simulation of Electronic and Geometric Degrees of Freedom Using a kink-Based Path Integral Formulation: Application to Molecular Systems

Abstract

Funding

ASJC Scopus Subject Areas

Keywords

Disciplines

Access to Document

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Cite this