9 citations · 28 across the 13 of their papers we have counts for
5 papers · 1 filter
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface
Tom Ichibha, Anouar Benali, Kenta Hongo +1
We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO. By using a method carefully considering the cancellat…
Diffusion Monte Carlo Study of the O Adsorption on a Single Layer Graphene
Hyeondeok Shin, Ye Luo, Anouar Benali +1
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O adsorption on a single layer graphene. We investigated the stable ori…
Defect energetics of cubic hafnia from quantum Monte Carlo simulations
Raghuveer Chimata, Hyeondeok Shin, Anouar Benali +1
Cubic hafnia (HfO) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrad…
Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo
Anthony Scemama, Michel Caffarel, Anouar Benali +2
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemist…
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…