171 citations · 242 across the 6 of their papers we have counts for
6 papers
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…
Range-separated density-functional theory applied to the beryllium dimer and trimer
Peter Reinhardt, Julien Toulouse, Andreas Savin
The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provide…
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
Bastien Mussard, Peter Reinhardt, Janos Angyan +1
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets o…
Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
E Chermak, Peter Reinhardt, Bastien Mussard +1
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effo…
Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings
Peter Reinhardt, Julien Toulouse, Roland Assaraf +2
When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in case of HF instabilities, the HF symmetry dilemma in choosing between the symme…
Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet (CO) transition in acrolein
Julien Toulouse, Michel Caffarel, Peter Reinhardt +2
We report state-of-the-art quantum Monte Carlo calculations of the singlet (CO) vertical excitation energy in the acrolein molecule, extending the recent study of Bouab…