378 citations · 3.1k across the 72 of their papers we have counts for
6 papers · 1 filter
Spin-adapted selected configuration interaction in a determinant basis
Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich +2
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies…
Reference Energies for Double Excitations
Pierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama +2
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-funct…
Selected configuration interaction dressed by perturbation
Yann Garniron, Anthony Scemama, Emmanuel Giner +2
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the deter…
A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
Pierre-François Loos, Anthony Scemama, Aymeric Blondel +3
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (…
Excitation energies from diffusion Monte Carlo using selected Configuration Interaction nodes
Anthony Scemama, Anouar Benali, Denis Jacquemin +2
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation…
Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
Monika Dash, Saverio Moroni, Anthony Scemama +1
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties…