Abstract
We develop a quantum Monte Carlo method for many fermions using random walks in the space of Slater determinants. An approximate approach is formulated with a trial wave function to control the phase problem. Using a plane-wave basis and nonlocal pseudopotentials, we apply the method to Be, Si, and P atoms and dimers, and to bulk Si supercells. Single-determinant wave functions from density functional theory calculations were used as with no additional optimization. The calculated binding energies of dimers and cohesive energy of bulk Si are in excellent agreement with experiments and are comparable to the best existing theoretical results.
- Received 16 August 2002
DOI:https://doi.org/10.1103/PhysRevLett.90.136401
©2003 American Physical Society