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

Autor:	Shepard, Stuart, Panadés-Barrueta, Ramón Lorenzo, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
Rok vydání:	2022
Předmět:	Physics - Computational Physics Physics - Chemical Physics Quantum Physics
Druh dokumentu:	Working Paper
Popis:	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.
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2207.12160 Zobrazit plný text záznamu View this record from Arxiv