QWalk: A quantum Monte Carlo program for electronic structure |
| |
| Authors: | Lucas K Wagner Michal Bajdich Lubos Mitas |
| |
| Institution: | 1. Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, NC 27695, United States;2. The CNS Group, 366 Le Conte Hall #3700, Berkeley, CA 94720-3700, United States |
| |
| Abstract: | We describe QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
