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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2022

Double excitation energies from quantum Monte Carlo using state-specific energy optimization

Résumé

We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high level coupled-cluster calculations to model accurately. Our fixed-node diffusion Monte Carlo excitation energies are in very good agreement with reliable benchmarks, when available, and provide accurate predictions for excitation energies of difficult systems where reference values are lacking.

Dates et versions

hal-03740096 , version 1 (28-07-2022)

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Stuart Shepard, Ramón Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi. Double excitation energies from quantum Monte Carlo using state-specific energy optimization. Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6722-6731. ⟨10.1021/acs.jctc.2c00769⟩. ⟨hal-03740096⟩
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