Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory

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Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory

8 February 2025

Manabu Ihara

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Papers citing "Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory"

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Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension Sergei Manzhos Manabu Ihara 86 8 0 17 Nov 2023
Learning the exchange-correlation functional from nature with fully differentiable density functional theory M. F. Kasim S. Vinko 174 69 0 08 Feb 2021
By-passing the Kohn-Sham equations with machine learning Felix Brockherde Leslie Vogt Li Li M. Tuckerman K. Burke K. Müller AI4CE 95 607 0 09 Sep 2016
Orbital-free Bond Breaking via Machine Learning John C. Snyder M. Rupp K. Hansen Leo Blooston K. Müller K. Burke 93 115 0 07 Jun 2013
Additive Gaussian Processes David Duvenaud H. Nickisch C. Rasmussen GP 132 331 0 19 Dec 2011