Orbital-Free Density Functional Theory with Continuous Normalizing Flows

• URL: http://arxiv.org/abs/2311.13518v1
• Date: Wed, 22 Nov 2023 16:42:59 GMT
• Title: Orbital-Free Density Functional Theory with Continuous Normalizing Flows
• Authors: Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hern\'andez
• Abstract summary: Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy. Our model successfully replicates the electronic density for a diverse range of chemical systems.
• Score: 54.710176363763296
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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