378 citations · 3.1k across the 72 of their papers we have counts for
74 papers
First-order Degenerate Symmetry-Adapted Perturbation Theory
Dominik Cieśliński, Tijs Karman, Anthony Scemama +2
Degenerate electronic states govern the photophysics of excimers and the molecular dynamics near conical intersections. In regions where potential energy surfaces are degenerate or…
Self-Healing Diffusion Monte Carlo applied to a simple fermionic model: A critical assessment of the method
Michel Caffarel, Manon Pinar, Anthony Scemama
We investigate the Self-Healing Diffusion Monte Carlo (SHDMC) method using a one-dimensional model with periodic boundary conditions. An inversion symmetry is introduced to mimic t…
Transcorrelated Random-Phase Approximation
Abdallah Ammar, Enzo Monino, Anthony Scemama +2
We extend the random-phase approximation (RPA) to the non-Hermitian transcorrelated (TC) Hamiltonian, which explicitly includes three-body interactions generated by a Jastrow corre…
Correcting basis-set errors due to the absence of the electron-electron cusp using an adiabatic correction
Anthony Scemama, Andreas Savin
This article proposes an analytical method to address the slow convergence of electronic structure calculations caused by the inability of finite one-particle basis sets to describ…
QMCkl: A Kernel Library for Quantum Monte Carlo Applications
Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval +16
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provid…
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
Stuart Shepard, Anthony Scemama, Saverio Moroni +1
Quantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active to…