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
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Shiozaki, Toru and So Hirata. 2007. "Grid-based numerical Hartree-Fock Solutions of Polyatomic Molecules." Physical Review A 76:040503(R).