The Materials Data Facility

Discover Data

Search Results

Data for "Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids"

Malone, Fionn D.; Benali, Anouar; Morales, Miguel A.; Caffarel, Michel; Kent, Paul R. C.; Shulenburger, Luke
Organizations: MDF Open
DOI: 10.18126/bbh5-icx2
Year: 2020

Dataset for A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states

Otis, Leon; Craig, Isabel; Neuscamman, Eric
Organizations: MDF Open
DOI: 10.18126/kduf-y6cp
Year: 2020

Dataset for "Diffusion Monte Carlo Study of the O2 Adsorption on a Single Layer Graphene"

Shin, Hyeondeok; Luo, Ye; Benali, Anouar; Kwon, Yongkyung
Organizations: MDF Open
DOI: 10.18126/s1l5-jnfm
Year: 2019

Dataset for "Many - body Electronic Structure of LaScO3 by Real Space Quantum Monte Carlo Methods"

Melton, Cody A.; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/p35v-tgst
Year: 2020

Dataset for the paper "Local structure of potassium doped nickel oxide: a combined experimental-theoretical study"

Wrobel, Friederike; Shin, Hyeondeok; Sterbinsky, George E.; Hsiao, Haw-Wen; Zuo, Jian-Min; Ganesh, Panchapakesan; Krogel, Jaron T.; Benali, Anouar; Kent, Paul R.C.; Heinonen, Olle; Bhattacharya, Anand
Organizations: MDF Open
DOI: 10.18126/sujk-r6co
Year: 2019

Dataset for "Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set"

Benali, Anouar; Shin, Hyeondeok; Heinonen, Olle
Organizations: MDF Open
DOI: 10.18126/ooou-s47a
Year: 2020

Dataset for "Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods"

Shin, Hyeondeok; Krogel, Jaron T.; Gasperich, Kevin; Kent, Paul R. C.; Benali, Anouar; Heinonen, Olle
Organizations: MDF Open
DOI: 10.18126/0l2d-tv94
Year: 2021