Related papers: Systematic construction of density functionals bas…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and…
Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learning model for application in two dimensions (2D) akin to…
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
The problem of function approximation by neural dynamical systems has typically been approached in a top-down manner: Any continuous function can be approximated to an arbitrary accuracy by a sufficiently complex model with a given…
Density functional theory has become the world's favorite electronic structure method, and is routinely applied to both materials and molecules. Here, we review recent attempts to use modern machine-learning to improve density functional…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
This paper outlines an approach to the approximation of probability density functions by quadratic forms of weighted orthonormal basis functions with positive semi-definite Hermitian matrices of unit trace. Such matrices are called…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent,…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…