### Abstract

An improved approximation to the time-dependent Schrödinger equation is developed by correcting the time-dependent self-consistent field ansatz with a Jastrow prefactor defined via a set of variationally determined time-dependent parameters and a linearly independent set of prespecified spatial functions. The method is applicable in any number of dimensions, conserves norm and energy, is without parametric singularities, possesses an internal estimate of the accuracy, and has computational costs that scale algebraically with the number of degrees of freedom. The new formalism is applied to a two-dimensional double well potential to demonstrate the improved accuracy of the method. An extension of the method to electronically nonadiabatic problems is also presented.

Original language | English |
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Pages (from-to) | 7610-7621 |

Number of pages | 12 |

Journal | Journal of Chemical Physics |

Volume | 110 |

Issue number | 16 |

Publication status | Published - Apr 22 1999 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*110*(16), 7610-7621.

**Jastrow corrected time-dependent self-consistent field approximation.** / Wilkie, Joshua; Ratner, Mark A; Gerber, R. B.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 110, no. 16, pp. 7610-7621.

}

TY - JOUR

T1 - Jastrow corrected time-dependent self-consistent field approximation

AU - Wilkie, Joshua

AU - Ratner, Mark A

AU - Gerber, R. B.

PY - 1999/4/22

Y1 - 1999/4/22

N2 - An improved approximation to the time-dependent Schrödinger equation is developed by correcting the time-dependent self-consistent field ansatz with a Jastrow prefactor defined via a set of variationally determined time-dependent parameters and a linearly independent set of prespecified spatial functions. The method is applicable in any number of dimensions, conserves norm and energy, is without parametric singularities, possesses an internal estimate of the accuracy, and has computational costs that scale algebraically with the number of degrees of freedom. The new formalism is applied to a two-dimensional double well potential to demonstrate the improved accuracy of the method. An extension of the method to electronically nonadiabatic problems is also presented.

AB - An improved approximation to the time-dependent Schrödinger equation is developed by correcting the time-dependent self-consistent field ansatz with a Jastrow prefactor defined via a set of variationally determined time-dependent parameters and a linearly independent set of prespecified spatial functions. The method is applicable in any number of dimensions, conserves norm and energy, is without parametric singularities, possesses an internal estimate of the accuracy, and has computational costs that scale algebraically with the number of degrees of freedom. The new formalism is applied to a two-dimensional double well potential to demonstrate the improved accuracy of the method. An extension of the method to electronically nonadiabatic problems is also presented.

UR - http://www.scopus.com/inward/record.url?scp=0004881461&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0004881461&partnerID=8YFLogxK

M3 - Article

VL - 110

SP - 7610

EP - 7621

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

ER -