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1. Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

Description/Abstract:: The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab ini...
Keyword:: Ab initio Quantum Monte Carlo, High-throughput calculations, TurboGenius, and TurboRVB
Resource Type:: Dataset
Data origin:: simulations
Author:: NAKANO, Kosuke, Oto Kohulák, Abhishek Raghav, Michele Casula, and Sandro Sorella
Date Uploaded:: 16/11/2023