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QMC Basics

Algorithms currently implemented in QMCPACK are Variational Monte Carlo (VMC), Diffusion Monte Carlo (DMC), and Reptation Monte Carlo (RMC). 
This  is intended to introduce key components of QMC methods. For comprehensive reviews of recent development in QMC,  consult review articles and other resources.


Trial wavefunction

 
 

Fermion trial wavefunction

For the Fermions, one of a component is antisymmetric under particle exchanges and is given as

 

Single-particle orbitals
(aka one-body orbitals)

  • Plane waves
  • Molecular orbitals: Gaussian, Slater, and numerical one-dimensional grid
  • Bspline on a 3D grid
  • Mixed orbitals
 

Variational Monte Carlo

 

Parameters {α} are optimized. See the discussion on the optimization.
 

Diffusion Monte Carlo

Projection of a trial wavefunction



Population control

Weight of a walker

Trial energy

Periodically updated based on the ground state energy estimate <Eg> and the current population P(t) for the target population P0


 
Subpages (2): dmc DMC