Send to

Choose Destination
See comment in PubMed Commons below
Phys Rev Lett. 2003 Apr 4;90(13):136401. Epub 2003 Apr 4.

Quantum Monte Carlo method using phase-free random walks with slater determinants.

Author information

Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA.


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 |Psi(T)> 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 |Psi(T)> 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.

PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Physical Society
    Loading ...
    Support Center