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A Grid-Based Exact or High-Accuracy Solution of The Electronic Schr?dinger Equation


EMSL Project ID
3484a

Abstract

The orthodox technique of handling the electron-correlation problem in molecular orbital theory has been to expand an n-electron wave function by a superposition of products (determinants) of one-electron functions (the basis functions) and to determine the optimal coefficients of superposition. However, the one-electron expansion does not converge rapidly to the complete-basis-set limit and is often the largest source of errors in ab initio quantum chemistry calculations. Clearly, a more physically appealing wave function expansion scheme is warranted. The ultimate goal of this project is to propose more physical basis function alternatives to one-electron basis functions, and thereby completely eliminate the basis-set error in ab initio quantum chemistry calculations for electron correlation problems.

Project Details

Project type
Exploratory Research
Start Date
2004-07-26
End Date
2006-11-08
Status
Closed

Team

Principal Investigator

So Hirata
Institution
University of Illinois at Urbana-Champaign

Team Members

Peng-Dong Fan
Institution
Pacific Northwest National Laboratory

George Fann
Institution
Oak Ridge National Laboratory

Robert Harrison
Institution
University of Tennessee

Takeshi Yanai
Institution
Institute for Molecular Science

Related Publications

Shiozaki, Toru and So Hirata. 2007. "Grid-based numerical Hartree-Fock Solutions of Polyatomic Molecules." Physical Review A 76:040503(R).