Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction

Fuente: arXiv

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Bibliographic Details
Main Authors:	Shin, Hyeondeok, Gasperich, Kevin, Rojas, Tomas, Ngo, Anh T., Krogel, Jaron T., Benali, Anouar
Format:	Preprint
Published:	2024
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2403.03466