Related papers: A recipe for free-energy functionals of polarizabl…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
In equilibrium, the collective behaviour of particles interacting via steep, short-ranged potentials is well captured by the virial expansion of the free energy at low density. Here, we extend this approach beyond equilibrium to the case of…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…
We discuss and illustrate through numerical examples the relations between generating functionals, thermodynamic consistency (in particular the virial-free energy one), and uniqueness of the solution, in the integral equation theory of…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…
We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
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…
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
We reconsider the density functional theory of nonuniform classical fluids from the point of view of convex analysis. From the observation that the logarithm of the grand-partition function $\log \Xi [\phi]$ is a convex functional of the…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…