Related papers: A program for 3D nuclear static and time-dependent…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…
Background: In the bottom layer of the inner crust of neutron stars, various crystalline structures are expected to emerge that are collectively called ``nuclear pasta.'' It is desired to know properties of nuclear pasta in a wide variety…
Neutron star and supernova matter at densities just below the nuclear matter saturation density is expected to form a lattice of exotic shapes. These so-called nuclear pasta phases are caused by Coulomb frustration. Their elastic and…
Models based on nuclear energy density functionals can provide access to a multitude of observables for thousands of nuclei in a single framework with microscopic foundations. Such models can rival the accuracy of more phenomenological…
A new finite-range representation of the JLM effective nucleon-nucleon interaction is suggested based on the CDM3Y density dependent functional and M3Y-Paris interaction. The density dependence has been carefully adjusted at each energy so…
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…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
The energy per particle, symmetry energy, pressure, Free energy are calculated for asymmetric nuclear matter using BHF approach and modern nucleon-nucleon CD-Bonn, Nijm1, Argonnev18 and Reid93 potentials. To obtain saturation in nuclear…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
The modeling of nuclear reactions and radioactive decays in astrophysical or earth-based conditions requires detailed knowledge of the masses of essentially all nuclei. Microscopic mass models based on nuclear energy density functionals…
We calculate the energy per particle of symmetric nuclear matter and pure neutron matter using the microscopic many-body Brueckner-Hartree-Fock (BHF) approach and employing the Argonne V18 (AV18) nucleon-nucleon (NN) potential supplemented…
Real-time computation of time-dependent quantum mechanical problems are presented for nuclear many-body problems. Quantum tunneling in nuclear fusion at low energy is described using a time-dependent wave packet. A real-time method of…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…