Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Bypassing the Kohn-Sham equations with machine learning
Abstract 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 …
functional theory to solve electronic structure problems in a wide variety of scientific fields …
In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back
Computational chemistry is an indispensable tool for understanding molecules and
predicting chemical properties. However, traditional computational methods face significant …
predicting chemical properties. However, traditional computational methods face significant …
[HTML][HTML] Fitting a round peg into a round hole: Asymptotically correcting the generalized gradient approximation for correlation
We consider the implications of the Lieb-Simon limit for correlation in density functional
theory. In this limit, exemplified by the scaling of neutral atoms to large atomic number, local …
theory. In this limit, exemplified by the scaling of neutral atoms to large atomic number, local …
[HTML][HTML] Locality of correlation in density functional theory
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-
Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter …
Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter …
Universal ground-state properties of free fermions in a d-dimensional trap
The ground-state properties of N spinless free fermions in a d-dimensional confining
potential are studied. We find that any n-point correlation function has a simple …
potential are studied. We find that any n-point correlation function has a simple …
Semiclassics: The hidden theory behind the success of DFT
It is argued that the success of DFT can be understood in terms of a semiclassical expansion
around a very specific limit. This limit was identified long ago by Lieb and Simon for the total …
around a very specific limit. This limit was identified long ago by Lieb and Simon for the total …
Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer
One of the potential applications of a quantum computer is solving quantum chemical
systems. It is known that one of the fastest ways to obtain somewhat accurate solutions …
systems. It is known that one of the fastest ways to obtain somewhat accurate solutions …
Systematic corrections to the Thomas–Fermi approximation without a gradient expansion
We improve on the Thomas–Fermi approximation for the single-particle density of fermions
by introducing inhomogeneity corrections. Rather than invoking a gradient expansion, we …
by introducing inhomogeneity corrections. Rather than invoking a gradient expansion, we …
[HTML][HTML] Leading correction to the local density approximation of the kinetic energy in one dimension
K Burke - The Journal of Chemical Physics, 2020 - pubs.aip.org
A mathematical framework is constructed for the sum of the lowest N eigenvalues of a
potential. Exactness is illustrated on several one-dimensional systems (harmonic oscillator …
potential. Exactness is illustrated on several one-dimensional systems (harmonic oscillator …