160 citations · 400 across the 26 of their papers we have counts for
41 papers · 1 filter
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…
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…
Selected Configuration Interaction for Resonances
Yann Damour, Anthony Scemama, Fábris Kossoski +1
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However,…
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
Anthony Scemama, Andreas Savin
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six…