Related papers: First Principles Free-Energy Theory of Solvation w…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
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),…
We cast the problem of protein transfer free energy within the formalism of density functional theory (DFT), treating the protein as a source of external potential that acts upon the solvent. Solvent excluded volume, solvent-accessible…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…