Quantum Monte Carlo with very large multideterminant wavefunctions

2 Oct 2015 Anthony Scemama Thomas Applencourt Emmanuel Giner Michel Caffarel

An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of determinants and their derivatives is performed using the Sherman-Morrison formula for updating the inverse Slater matrix... (read more)

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  • CHEMICAL PHYSICS
  • COMPUTATIONAL PHYSICS