378 citations · 3.1k across the 72 of their papers we have counts for
8 papers · 1 filter
Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
Yann Damour, Raúl Quintero-Monsebaiz, Michel Caffarel +4
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality us…
Diffusion Monte Carlo using domains in configuration space
Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri +3
The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly. In a previous work on the Hubbard model [\href{https://doi.org/10.1103…
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
Stuart Shepard, Ramón Lorenzo Panadés-Barrueta, Saverio Moroni +2
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations.…
Extension of selected configuration interaction for transcorrelated methods
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the rec…
Optimization of large determinant expansions in quantum Monte Carlo
Abdallah Ammar, Emmanuel Giner, Anthony Scemama
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the…
What is the number of electrons in a spatial domain?
Anthony Scemama, Andreas Savin
We like to attribute a number of electrons to spatial domains (atoms, bonds, ...). However, as a rule, the number of electrons in a spatial domain is not a sharp number. We thus st…
Reference Energies for Cyclobutadiene: Automerization and Excited States
Enzo Monino, Martial Boggio-Pasqua, Anthony Scemama +2
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry,…
The effect of uncertainty on building blocks in molecules
Anthony Scemama, Andreas Savin
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilit…