Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach

Audrey Dell Hammerich, Ronnie Kosloff, Mark A Ratner

Research output: Contribution to journalArticle

67 Citations (Scopus)

Abstract

The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found.

Original languageEnglish
Pages (from-to)97-108
Number of pages12
JournalChemical Physics Letters
Volume171
Issue number1-2
DOIs
Publication statusPublished - Jul 27 1990

Fingerprint

self consistent fields
Scattering
scattering
variational principles
flexibility
degrees of freedom
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach. / Dell Hammerich, Audrey; Kosloff, Ronnie; Ratner, Mark A.

In: Chemical Physics Letters, Vol. 171, No. 1-2, 27.07.1990, p. 97-108.

Research output: Contribution to journalArticle

@article{f9eac312a1ce44dfaf13fb20b123a833,
title = "Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach",
abstract = "The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schr{\"o}dinger equation; agreement is found.",
author = "{Dell Hammerich}, Audrey and Ronnie Kosloff and Ratner, {Mark A}",
year = "1990",
month = "7",
day = "27",
doi = "10.1016/0009-2614(90)80057-K",
language = "English",
volume = "171",
pages = "97--108",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach

AU - Dell Hammerich, Audrey

AU - Kosloff, Ronnie

AU - Ratner, Mark A

PY - 1990/7/27

Y1 - 1990/7/27

N2 - The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found.

AB - The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found.

UR - http://www.scopus.com/inward/record.url?scp=33645727029&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33645727029&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(90)80057-K

DO - 10.1016/0009-2614(90)80057-K

M3 - Article

VL - 171

SP - 97

EP - 108

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -