Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI: the ground state potential energy curve of N2

1998 ◽  
Vol 283 (5-6) ◽  
pp. 253-261 ◽  
Author(s):  
Robert J. Gdanitz
Keyword(s):  
Schrödinger Equation ◽  
Potential Energy ◽  
Ground State ◽  
Schrodinger Equation ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Atoms And Molecules ◽  
Explicitly Correlated ◽  
State Potential

ON DIRECTLY SOLVING SCHRÖDINGER EQUATION FOR ${\rm H}^+_2$ ION BY GENETIC ALGORITHM

2007 ◽  
Vol 18 (02) ◽  
pp. 163-175 ◽  
Author(s):  
RAJENDRA SAHA ◽  
S. P. BHATTACHARYYA
Keyword(s):  
Genetic Algorithm ◽  
Schrödinger Equation ◽  
Potential Energy ◽  
Internuclear Distance ◽  
Ground State ◽  
Schrodinger Equation ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Full Potential ◽  
Performance Patterns

Schrödinger equation (SE) is sought to be solved directly for the ground state of [Formula: see text] ion by invoking genetic algorithm (GA). In one approach the internuclear distance (R) is kept fixed, the corresponding electronic SE for [Formula: see text] is solved by GA at each R and the full potential energy curve (PEC) is constructed. The minimum of the PEC is then located giving Ve and Re. Alternatively, Ve and Re are located in a single run by allowing R to vary simultaneously while solving the electronic SE by genetic algorithm. The performance patterns of the two strategies are compared.

Ground State Potential Energy Curve and Dissociation Energy of MgH†

2007 ◽  
Vol 111 (49) ◽  
pp. 12495-12505 ◽  
Author(s):  
Alireza Shayesteh ◽  
Robert D. E. Henderson ◽  
Robert J. Le Roy ◽  
Peter F. Bernath
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential

The ground state potential energy. Curve of Be2: Is the MBPT approach capable of predicting it?

1985 ◽  
Vol 96 (1) ◽  
pp. 59-79 ◽  
Author(s):  
Geerd H.F. Diercksen ◽  
Vladimir Kellō ◽  
Andrzej J. Sadlej
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential
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