Orbital-Free Density Functional Theory with Continuous Normalizing Flows
arxiv(2023)
摘要
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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