The GPU version on the NVIDIA CUDA platform is fully incorporated into the main trunk. Currently a subset of QMCPACK that is commonly used for solid-state and molecular systems using bspline single-particle orbitals is supported.

Supported features

Boundary conditions:

• Periodic and open boundary conditions are supported, but not mixed boundary conditions
• Complex wave functions (e.g. fixed phase) are not yet supported

Wavefunctions:

• Single Slater determinants with 3D B-spline orbitals. Only real-valued wave functions is supported, but tiling complex orbitals to supercells is supported as long as each k-point is a multiple of half a G-vector of the supercell.
• Mixed basis representation in which orbitals are represented as:
  • 1D splines times spherical harmonics in spherical regions (muffin tins) around atoms
  • 3D B-splines in the interstitial region
• One-body and two-body Jastrows represented as 1D B-splines are supported.

Hamiltonians:

• Nonlocal pseudopotentials (semilocal form)
• Coulomb interaction
• Model Periodic Coulomb (MPC) interaction

Drivers:

• Variational Monte Carlo (VMC)
• Wave function optimization. Only Jastrow can be optimized at present
• Diffusion Monte Carlo (DMC)