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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