378 citations · 928 across the 8 of their papers we have counts for
6 papers · 1 filter
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 (…
Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
Anthony Scemama, Yann Garniron, Michel Caffarel +1
In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function dictate the magnitude of the fixed-node (FN) error. Within standard DMC implementations, th…
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Yann Garniron, Anthony Scemama, Pierre-François Loos +1
A hybrid stochastic-deterministic approach for computing the second-order perturbative contribution within multireference perturbation theory (MRPT) is presented. The ide…
A Jeziorski-Monkhorst fully uncontracted Multi-Reference perturbative treatment I: principles, second-order versions and tests on ground state potential energy curves
Emmanuel Giner, Celestino Angeli, Yann Garniron +2
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as…
Alternative definition of excitation amplitudes in Multi-Reference state-specific Coupled Cluster
Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu +1
A central difficulty of state-specific Multi-Reference Coupled Cluster (MR-CC) formalisms concerns the definition of the amplitudes of the single and double excitation operators ap…