290 citations · 3.3k across the 60 of their papers we have counts for
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Fate of the open-shell singlet ground state in the experimentally accessible acenes: a quantum Monte Carlo study
Nicolas Dupuy, Michele Casula
By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Importance of non-local electron correlations in BaNiS semimetal from quantum oscillations studies
Yannick Klein, Michele Casula, David Santos-Cottin +9
By means of Shubnikov-de-Haas and de-Haas-van-Alphen oscillations, and ab initio calculations, we have studied the Fermi surface of high-quality BaNiS single crystals, with mea…
Comparison of local density functionals based on electron gas and finite systems
Mike Entwistle, Michele Casula, Rex Godby
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of t…