239 citations · 1.7k across the 26 of their papers we have counts for
29 papers
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
Stuart Shepard, Ramón Lorenzo Panadés-Barrueta, Saverio Moroni +2
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations.…
Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes
Alice Cuzzocrea, Saverio Moroni, Anthony Scemama +1
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve on previous results. In part…
Energy derivatives in real-space diffusion Monte Carlo
Jesse van Rhijn, Claudia Filippi, Stefania De Palo +1
We present unbiased, finite--variance estimators of energy derivatives for real--space diffusion Monte Carlo calculations within the fixed--node approximation. The derivative $d_λE…
Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
Monika Dash, Saverio Moroni, Claudia Filippi +1
The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations wi…
Variational principles in quantum Monte Carlo: the troubled story of variance minimization
Alice Cuzzocrea, Anthony Scemama, Wim J. Briels +2
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate esti…