290 citations · 3.3k across the 60 of their papers we have counts for
8 papers · 1 filter
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…
Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
Michele Casula, Saverio Moroni, Sandro Sorella +1
We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a schem…
A consistent description of the iron dimer spectrum with a correlated single-determinant wave function
Michele Casula, Mariapia Marchi, Sam Azadi +1
We study the iron dimer by using an accurate ansatz for quantum chemical calculations based on a simple variational wave function, defined by a single geminal expanded in molecular…
Exact quantum Monte Carlo study of one dimensional trapped fermions with attractive contact interactions
Michele Casula, D. M. Ceperley, Erich J. Mueller
Using exact continuous quantum Monte Carlo techniques, we study the zero and finite temperature properties of a system of harmonically trapped one dimensional spin 1/2 fermions wit…
Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
Sandro Sorella, Michele Casula, Dario Rocca
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the b…
Beyond the locality approximation in the standard diffusion Monte Carlo method
Michele Casula
We present a way to include non local potentials in the standard Diffusion Monte Carlo method without using the locality approximation. We define a stochastic projection based on a…