378 citations
- Nantes UniversitéFR51 papers
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- Laboratoire de Chimie et Physique QuantiquesFR32 papers
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5 papers · 1 filter
Reference Energies for Double Excitations
Pierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama +2
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-funct…
Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries
Pierre-François Loos, Denis Jacquemin
Using a series of increasingly refined wavefunction methods able to tackle electronic excited states, namely ADC(2), CC2, CCSD, CCSDR(3) and CC3, we investigate the interplay betwe…
The epimorphisms of the category Haus are exactly the image-dense morphisms
Jérôme Lapuyade-Lahorgue
This document presents the proof that the epimorphisms of the category of Hausdorff spaces are exactly the image dense morphisms. While it is a classical result; its proof is diffi…
A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
Pierre-François Loos, Anthony Scemama, Aymeric Blondel +3
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (…
Excitation energies from diffusion Monte Carlo using selected Configuration Interaction nodes
Anthony Scemama, Anouar Benali, Denis Jacquemin +2
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation…