The factorized wave function
- 1 September 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 18 (3) , 889-894
- https://doi.org/10.1103/physreva.18.889
Abstract
The consequences of factorizing an exact wave function into the product of an antisymmetric part and an exponential part are discussed. The exponent is taken as a symmetric real function and satisfies the equations of infinite-order perturbation theory. Practical calculations to determine both factors are performed by minimizing two functionals and the roles these play are analyzed. The relation between this procedure and that suggested by Boys and Handy for the transcorrelated wave function is pointed out. Illustrative calculations on helium show that good wave functions are obtained by both procedures.Keywords
This publication has 14 references indexed in Scilit:
- Molecular Electronic Structure Theory: 1972-1975Annual Review of Physical Chemistry, 1976
- The convergence of the lowest eigenvalue of a real nearly-symmetric matrixMolecular Physics, 1972
- A first solution, for LiH, of a molecular transcorrelated wave equation by means of restricted numerical integrationProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1969
- A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracyProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1969
- The determination of energies and wavefunctions with full electronic correlationProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1969
- A condition to remove the indeterminacy in interelectronic correlation functionsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1969
- Accuracy of Calculated Atomic and Molecular PropertiesPublished by Elsevier ,1964
- Studies in Perturbation Theory. IV. Solution of Eigenvalue Problem by Projection Operator FormalismJournal of Mathematical Physics, 1962
- Calculations in schrödinger perturbation theoryAnnals of Physics, 1959
- The exact calculation of long-range forces between atoms by perturbation theoryProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1955