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Accurate barrier heights using diffusion Monte Carlo
Kittithat Krongchon, Brian Busemeyer, Lucas K. Wagner
Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been…
The importance of sigma bonding electrons for the accurate description of electron correlation in graphene
Huihuo Zheng, Yu Gan, Peter Abbamonte +1
Electron correlation in graphene is unique because of the interplay of the Dirac cone dispersion of electrons with long range Coulomb interaction. The random phase approximatio…
Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations
Brian Busemeyer, Mario Dagrada, Sandro Sorella +2
Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challen…
Discovering correlated fermions using quantum Monte Carlo
Lucas K. Wagner, David M. Ceperley
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques t…