TY - JOUR
T1 - Systematic reduction of sign errors in many-body calculations of atoms and molecules
AU - Bajdich, Michal
AU - Tiago, Murilo L.
AU - Hood, Randolph Q.
AU - Kent, Paul R.C.
AU - Reboredo, Fernando A.
PY - 2010/5/11
Y1 - 2010/5/11
N2 - The self-healing diffusion Monte Carlo algorithm (SHDMC) is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By direct comparison with accurate configuration interaction results for the oxygen atom, we show that SHDMC converges systematically towards the ground-state wave function. We present results for the challenging N2 molecule, where the binding energies obtained via both energy minimization and SHDMC are near chemical accuracy (1kcal/mol). Moreover, we demonstrate that SHDMC is robust enough to find the nodal surface for systems at least as large as C20 starting from random coefficients. SHDMC is a linear-scaling method, in the degrees of freedom of the nodes, that systematically reduces the fermion sign problem.
AB - The self-healing diffusion Monte Carlo algorithm (SHDMC) is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By direct comparison with accurate configuration interaction results for the oxygen atom, we show that SHDMC converges systematically towards the ground-state wave function. We present results for the challenging N2 molecule, where the binding energies obtained via both energy minimization and SHDMC are near chemical accuracy (1kcal/mol). Moreover, we demonstrate that SHDMC is robust enough to find the nodal surface for systems at least as large as C20 starting from random coefficients. SHDMC is a linear-scaling method, in the degrees of freedom of the nodes, that systematically reduces the fermion sign problem.
UR - http://www.scopus.com/inward/record.url?scp=77952337037&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.104.193001
DO - 10.1103/PhysRevLett.104.193001
M3 - Article
AN - SCOPUS:77952337037
SN - 0031-9007
VL - 104
JO - Physical Review Letters
JF - Physical Review Letters
IS - 19
M1 - 193001
ER -