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 language | English |
|---|---|
| Pages (from-to) | 97-108 |
| Number of pages | 12 |
| Journal | Chemical Physics Letters |
| Volume | 171 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Jul 27 1990 |
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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 journal › Article
}
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.
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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 -