Related papers: Density Functional Theory based Electric Field Gra…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
We present the simplest nuclear energy density functional (NEDF) to date, determined by only 4 significant phenomenological parameters, yet capable of fitting measured nuclear masses with better accuracy than the Bethe-Weizs\"acker mass…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Recent observations of neutron stars with gravitational waves and X-ray timing provide unprecedented access to the equation of state (EoS) of cold dense matter at densities difficult to realize in terrestrial experiments. At the same time,…
Electron scattering provides a powerful tool to determine charge distributions and transition densities of nuclei. This tool will soon be available for short-lived neutron-rich nuclei. [Purpose] Beyond mean-field methods have been…
We develop a formalism to describe electron ejections from graphene-like targets by dark matter (DM) scattering for general forms of scalar and spin 1/2 DM-electron interactions and compare their applicability and accuracy within the…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
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…
We report the first use of the effective QMC energy density functional (EDF), derived from a quark model of hadron structure, to study a broad range of ground state properties of even-even nuclei across the periodic table in the…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…
We develop a density-dependent quark mean-field (DDQMF) model to study the properties of nuclear matter and neutron stars, where the coupling strength between $\sigma$ meson and nucleon is generated by the degree of freedom of quarks, while…
We study the extended Thomas-Fermi (ETF) density functional of the superfluid unitary Fermi gas. This functional includes a gradient term which is essential to describe accurately the surface effects of the system, in particular with a…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…