378 citations · 3.1k across the 72 of their papers we have counts for
10 papers · 1 filter
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
Mickaël Véril, Anthony Scemama, Michel Caffarel +4
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures (, , doubl…
Taming the fixed-node error in diffusion Monte Carlo via range separation
Anthony Scemama, Emmanuel Giner, Anouar Benali +1
By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node dif…
The performance of CIPSI on the ground state electronic energy of benzene
Pierre-François Loos, Yann Damour, Anthony Scemama
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively}…
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
Pierre-François Loos, Anthony Scemama, Ivan Duchemin +2
The combination of the many-body Green's function approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent densi…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
Pierre-François Loos, Anthony Scemama, Martial Boggio-Pasqua +1
Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{…
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…
The Quest For Highly Accurate Excitation Energies: A Computational Perspective
Pierre-François Loos, Anthony Scemama, Denis Jacquemin
We provide an overview of the successive steps that made possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chem…
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua +2
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-a…
A basis-set error correction based on density-functional theory for strongly correlated molecular systems
Emmanuel Giner, Anthony Scemama, Pierre-François Loos +1
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. P…