Related papers: Computing the Self-Consistent Field in Kohn-Sham D…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical…
Symmetry properties of densities and mean fields appearing in the nuclear Density Functional Theory with pairing are studied. We consider energy functionals that depend only on local densities and their derivatives. The most important…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
General methods of quantitative and qualitative continuity analysis of characteristics of composite quantum systems are described. Several modifications of the Alicki-Fannes-Winter method are considered, which make it applicable to a wide…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
Many machine learning models involve solving optimization problems. Thus, it is important to deal with a large-scale optimization problem in big data applications. Recently, subsampled Newton methods have emerged to attract much attention…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We continue and extend earlier work on the summation of planar graphs in phi^3 field theory, based on a local action on the world sheet. The present work employs a somewhat different version of the self consistent field (meanfield)…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…