A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo.
A new algorithm is presented for the sparse representation and evaluation of Slater determinants in the quantum Monte Carlo (QMC) method. The approach, combined with the use of localized orbitals in a Slater-type orbital basis set, significantly extends the size molecule that can be treated with the QMC method. Application of the algorithm to systems containing up to 390 electrons confirms that the cost of evaluating the Slater determinant scales linearly with system size.
Aspuru-Guzik
Alán
A
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460, USA. alan@aspuru.com
Salomón-Ferrer
Romelia
R
Austin
Brian
B
Lester
William A
WA