3 papers
physics.chem-ph2022
Systematic lowering of the scaling of Monte Carlo calculations by partitioning andsubsampling
Antoine Bienvenu, Jonas Feldt, Julien Toulouse +1
We propose to compute physical properties by Monte Carlo calculations using conditional expectation values. The latter are obtained on top of the usual Monte Carlo sampling by part…
physics.chem-ph2020
Excited-state calculations with quantum Monte Carlo
Jonas Feldt, Claudia Filippi
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schrödinger equation stochastically. As compared to traditional quantum chemistry methods, t…
physics.comp-ph2019
Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
Monika Dash, Jonas Feldt, Saverio Moroni +2
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, for…