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Orbital-Free Density Functional Theory with Continuous Normalizing Flows by de Camargo, Alexandre; Chen, Ricky T. Q.; Vargas-Hernández, Rodrigo A. is a scholarly article available to read on EtoBox.

What is Orbital-Free Density Functional Theory with Continuous Normalizing Flows about?

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to minimize the total energy functional while satisfying the normalization constraint. In this work, we introduce a novel approach by parameterizing the electronic density with a normalizing flow ansatz, which is also optimized by minimizing the total energy functional. Our model successfully replicates the electronic density for a diverse range of chemical systems, including a one-dimensional diatomic molecule, specifically Lithium hydride with varying interatomic distances, as well as comprehensive simulations of hydrogen and water molecules, all conducted in Cartesian space.

Author

de Camargo, Alexandre; Chen, Ricky T. Q.; Vargas-Hernández, Rodrigo A.

Published

2023

Language

EN