Related papers: A program for 3D nuclear static and time-dependent…

Isospin-symmetry-violating class II and III contact terms are introduced into the Skyrme energy density functional to account for charge dependence of the strong nuclear interaction. The two new coupling constants are adjusted to available…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…

We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and…

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…

We describe a new version of the EV8 code that solves the nuclear Skyrme-Hartree-Fock+BCS problem using a 3-dimensional cartesian mesh. Several new features have been implemented with respect to the earlier version published in 2005. In…

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…

Background: The symmetry-unrestricted Hartree-Fock-Bogoliubov (HFB) simulation is important for describing various quantum many-body systems. However, the HFB problem in Cartesian coordinate space is numerically challenging. Purpose: For…

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…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the…

We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rate equations. We find that TDDFT provides a very good…

Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations…

Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…

Over the past decade, machine learning has been successfully applied in various fields of science. In this study, we employ a deep learning method to analyze a Skyrme energy density functional (Skyrme-EDF), that is a Kohn-Sham type…