Accurate explicitly correlated wave functions for two electrons in a square

2011 ◽  
Vol 135 (1) ◽  
pp. 014106 ◽  
Author(s):  
Ilya G. Ryabinkin ◽  
Viktor N. Staroverov
Keyword(s):  
Wave Functions ◽  
Explicitly Correlated

EXPLICITLY CORRELATED WAVE FUNCTIONS IN QUANTUM MONTE CARLO*

2003 ◽  
Vol 9 (1) ◽  
pp. 11-22 ◽  
Author(s):  
DARIO BRESSANINI ◽  
GABRIELE MOROSI ◽  
SILVIA TARASCO
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Wave Functions ◽  
Explicitly Correlated

Study of Unbound HePs Using Exact Diagonalization Technique

2012 ◽  
Vol 733 ◽  
pp. 38-42
Author(s):  
Asier Zubiaga ◽  
Filip Tuomisto ◽  
Martti Puska
Keyword(s):  
Variational Method ◽  
Interaction Potential ◽  
Exact Diagonalization ◽  
Wave Functions ◽  
Many Body ◽  
Strong Electron ◽  
Stochastic Variational Method ◽  
Explicitly Correlated ◽  
Pauli Repulsion ◽  
The Many

The many-body wavefunction of the unbound He-Ps system has been studied by the exact diagonalization of a explicitly correlated gaussians basis optimized by a stochastic variational method. The nucleus-positron distance has been varied by constraining the parameters of the nucleus-positron correlated gaussian term. The constraining technique allows to describe He and Ps interacting at different distances. The calculated wavefunction can be approximated as composed by weakly perturbed He and Ps atoms. The electron forming the Ps tends to be farther from the nucleus than the positron due to the strong electron-electron Pauli repulsion with the electrons of He. The described technique gives accurate energy and wave functions for Ps interacting with atoms that can be used to calculate the interaction potential of Ps with molecular matter.

The geminal basis in explicitly correlated wave functions

2009 ◽  
Vol 356 (1-3) ◽  
pp. 25-30 ◽  
Author(s):  
Sebastian Höfener ◽  
David P. Tew ◽  
Wim Klopper ◽  
Trygve Helgaker
Keyword(s):  
Wave Functions ◽  
Explicitly Correlated
Sign in / Sign up

Export Citation Format

Share Document