729 citations · 1.1k across the 6 of their papers we have counts for
7 papers
How Well Does Kohn-Sham Regularizer Work for Weakly Correlated Systems?
Bhupalee Kalita, Ryan Pederson, Jielun Chen +2
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for…
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics
Li Li, Stephan Hoyer, Ryan Pederson +4
Including prior knowledge is important for effective machine learning models in physics, and is usually achieved by explicitly adding loss terms or constraints on model architectur…
Efficient prediction of 3D electron densities using machine learning
Mihail Bogojeski, Felix Brockherde, Leslie Vogt-Maranto +4
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across diffe…
Pure density functional for strong correlations and the thermodynamic limit from machine learning
Li Li, Thomas E. Baker, Steven R. White +1
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and n…
By-passing the Kohn-Sham equations with machine learning
Felix Brockherde, Leslie Vogt, Li Li +3
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, r…
Understanding Kernel Ridge Regression: Common behaviors from simple functions to density functionals
Kevin Vu, John Snyder, Li Li +5
Accurate approximations to density functionals have recently been obtained via machine learning (ML). By applying ML to a simple function of one variable without any random samplin…
Understanding Machine-learned Density Functionals
Li Li, John C. Snyder, Isabelle M. Pelaschier +6
Kernel ridge regression is used to approximate the kinetic energy of non-interacting fermions in a one-dimensional box as a functional of their density. The properties of different…