407 citations · 2.3k across the 23 of their papers we have counts for
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Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
N. D. Drummond, Z. Radnai, J. R. Trail +2
We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the…
Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
D. Alfè, M. Alfredsson, J. Brodholt +2
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particl…
Interpretation of Hund's multiplicity rule for the carbon atom
Kenta Hongo, Ryo Maezono, Yoshiyuki Kawazoe +3
Hund's multiplicity rule is investigated for the carbon atom using quantum Monte Carlo methods. Our calculations give an accurate account of electronic correlation and obey the vir…
Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations
V. Ferrari, M. D. Towler, P. B. Littlewood
We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approx…