Qmcpack

原廠網址:http://qmcpack.cmscc.org/

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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)