Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules

Kei Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita
September 2023
DOI
Type
Journal article
Publication
Journal of Chemical Theory and Computation
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Kei Terayama
Researcher (RIKEN)