Related papers: Optimized local basis set for Kohn-Sham density fu…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP…
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…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems.…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
We define a generalized finite element method for the discretization of elliptic partial differential equations in heterogeneous media. An adaptive local finite element basis (AL basis) on a coarse mesh which does not resolve the matrix of…
We present a local control scheme to construct the external potential v that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. The numerical method is efficient and stable…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the ground state full configuration interaction (FCI) wave function in that basis set. Formally,…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…