| Title | Variational Monte Carlo basics and applications to atoms and molecules |
| Publication Type | Conference Paper |
| Year of Publication | 1999 |
| Authors | Umrigar CJ |
| Editor | Nightingale MP, Umrigar CJ |
| Conference Name | QUANTUM MONTE CARLO METHODS IN PHYSICS AND CHEMISTRY |
| Publisher | NATO Adv Study Inst; Natl Sci Fdn; Ctr Europeen Calcul Atom Molec; Cornell Univ |
| ISBN Number | 0-7923-5551-2 |
| Abstract | The two ingredients of variational Monte Carlo, viz., the Metropolis method for sampling any known probability distribution and the variance minimization method for optimizing trial wavefunctions are discussed. General issues, related to the efficiency of the methods, such as the choice of the Metropolis proposal matrix, are emphasised. The ideas are illustrated by examples from electronic structure calculations of atoms and molecules. |
Investigating Quantum Monte Carlo, Electronic Structure Theory