Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps

Shin, Hyeondeok; Gasperich, Kevin; Rojas, Tomas; Ngo, Anh T.; Krogel, Jaron T.; Benali, Anouar

simulation energy materials oxides QMCPack QMC

Year

2024

Source Name

02b4ceb5-9263-40ae-acd5-136210301819

Contacts

Anouar Benali

DOI

10.18126/z20s-pg52 View on Datacite

Get the Data

Data Description for "Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps" Refer to README File in top directory to navigate the data