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cond-mat.other2010
Electronic structure quantum Monte Carlo
Michal Bajdich, Lubos Mitas
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods rel…
cond-mat.mtrl-sci2010★ 15 cited
Quantum Monte Carlo Calculations of Dihydrogen Binding Energetics on Ca Cations: an Assessment of Errors in Density Functionals for Weakly Bonded Systems
Michal Bajdich, Fernando A. Reboredo, P. R. C. Kent
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstr…