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
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Fermion trial wavefunction
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For the Fermions, one of a component is antisymmetric under particle exchanges and is given as
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Single-particle orbitals (aka one-body orbitals)
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- Plane waves
- Molecular orbitals: Gaussian, Slater, and numerical one-dimensional grid
- Bspline on a 3D grid
- Mixed orbitals
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Variational Monte Carlo
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Parameters {α} are optimized. See the discussion on the optimization.
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Diffusion Monte Carlo
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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
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