241 citations · 718 across the 7 of their papers we have counts for
6 papers · 1 filter
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…
Diffusion Monte Carlo with lattice regularization
Michele Casula, Claudia Filippi, Sandro Sorella
We introduce an efficient lattice regularization scheme for quantum Monte Carlo calculations of realistic electronic systems. The kinetic term is discretized by a finite difference…
Correlated geminal wave function for molecules: an efficient resonating valence bond approach
M. Casula, C. Attaccalite, S. Sorella
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electron…