QMCPACK’s capabilities include the following:
- Auxilary Field Monte Carlo
- Variational Monte Carlo
- Diffusion Monte Carlo
- Reptation Monte Carlo
- Single and multi-determinant Slater Jastrow wavefunctions
- Wavefunction updates using optimized multi-determinant algorithm of Clark et al.
- Backflow wavefunctions
- One, two, and three-body Jastrow factors
- Excited state calculations via flexible occupancy assignment of Slater determinants
- All electron and non-local pseudopotential calculations
- Casula T-moves for variational evaluation of non-local pseudopotentials
- Wavefunction optimization using the “linear method” of Umrigar and co-workers, with arbitrary mix of variance and energy in the objective function
- Gaussian, Slater, plane-wave and real-space spline basis sets for orbitals
- Interface and conversion utilities for plane-wave wavefunctions from Quantum Espresso (PWSCF)
- Interface and conversion utilities for Gaussian-basis wavefunctions from GAMESS, PySCF, and Quantum Package (QP)
- Easy extension and interfacing to other electronic structure codes via standardized XML and HDF5 inputs
- MPI parallelism
- Fully threaded using OpenMP
- GPU (CUDA) implementation (limited functionality)
- HDF5 input/output for large data
- Nexus: advanced workflow tool to automate all aspects of QMC calculation from initial DFT calculations through to final analysis
- Analysis tools for minimal environments (perl only) through to python-based with graphs produced via matplotlib.
Although primarily used for electronic structure problems, within QMCPACK the Hamiltonian definition is very flexible and also suited to some model systems.
For a full description see the current documentation or QMCPACK citation paper.