Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo
Tyler A. Anderson, C. J. Umrigar
Abstract
We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo, which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features such as the upper-bound property for the energy. In addition, we modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error. The latter is applicable not only to pseudopotential calculations but also to all-electron calculations.
Topics & Concepts
Monte Carlo methodStatistical physicsPseudopotentialDiffusionPhysicsMonte Carlo molecular modelingProjectorDynamic Monte Carlo methodQuantum Monte CarloMonte Carlo method in statistical physicsKinetic Monte CarloHybrid Monte CarloDiffusion Monte CarloMathematicsProperty (philosophy)Monte Carlo integrationQuasi-Monte Carlo methodPhoton transport in biological tissueNuclear reactor physics and engineeringMathematical Approximation and IntegrationAdvanced Physical and Chemical Molecular Interactions