Quantum Monte Carlo calculations for ground and excited states

R. J. Needs; P. R.C. Kent; A. R. Porter; M. D. Towler; G. Rajagopal

doi:10.1002/qua.1602

Quantum Monte Carlo calculations for ground and excited states

R. J. Needs, P. R.C. Kent, A. R. Porter, M. D. Towler, G. Rajagopal

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

12 Scopus citations

Abstract

A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground-state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon clusters.

Original language	English
Pages (from-to)	218-225
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	86
Issue number	2
DOIs	https://doi.org/10.1002/qua.1602
State	Published - Jan 15 2002
Externally published	Yes

Keywords

Diffusion quantum Monte Carlo
Excited states
Fullerenes
Ground states
Hydrogenated silicon clusters

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10.1002/qua.1602

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title = "Quantum Monte Carlo calculations for ground and excited states",

abstract = "A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground-state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon clusters.",

keywords = "Diffusion quantum Monte Carlo, Excited states, Fullerenes, Ground states, Hydrogenated silicon clusters",

author = "Needs, \{R. J.\} and Kent, \{P. R.C.\} and Porter, \{A. R.\} and Towler, \{M. D.\} and G. Rajagopal",

year = "2002",

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T1 - Quantum Monte Carlo calculations for ground and excited states

AU - Needs, R. J.

AU - Kent, P. R.C.

AU - Porter, A. R.

AU - Towler, M. D.

AU - Rajagopal, G.

PY - 2002/1/15

Y1 - 2002/1/15

N2 - A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground-state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon clusters.

AB - A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground-state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon clusters.

KW - Diffusion quantum Monte Carlo

KW - Excited states

KW - Fullerenes

KW - Ground states

KW - Hydrogenated silicon clusters

UR - https://www.scopus.com/pages/publications/0037079983

U2 - 10.1002/qua.1602

DO - 10.1002/qua.1602

M3 - Article

AN - SCOPUS:0037079983

SN - 0020-7608

VL - 86

SP - 218

EP - 225

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

Quantum Monte Carlo calculations for ground and excited states

Abstract

Keywords

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