Related papers: Free-energy functionals of the electrostatic poten…

We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…

I derive formulas for the electrostatic potential of a charge in or near a membrane modeled as one or more dielectric slabs lying between two semi-infinite dielectrics. One can use these formulas in Monte Carlo codes to compute the…

We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…

We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model…

In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…

We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…

Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…

Finite-field calculations in periodic insulators are technically and conceptually challenging, due to fundamental problems in defining polarization in extended solids. While significant progress has been made recently with the establishment…

Bertaut's equivalent electric density idea (E. F. Bertaut, Journal de Physique {\bf 39}, 1331 (1978)) is applied to the case of two dimensional periodic continuous charge density distributions. The following derivation differs from what was…

We derive the self-energy functional theory for bosonic lattice systems with broken $U(1)$ symmetry by parametrizing the bosonic Baym-Kadanoff effective action in terms of one- and two-point self-energies. The formalism goes beyond other…

Thermodynamic properties of charge-stabilised colloidal suspensions are commonly modeled by implementing the mean-field Poisson-Boltzmann (PB) theory within a cell model. This approach models a bulk system by a single macroion, together…

We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…

Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…

The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…

We study the Poisson-Boltzmann equation in the context of dense charged fluids where steric effects become important. We generalise the lattice gas theory by introducing a Flory-Huggins entropy for ions of differing volumes and then compare…

We present first results of the development of a test particle simulation for solving non-extensive extensions of the elastic two-particle Boltzmann equation. Stationary one-particle energy distributions with power-law tail are obtained.

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…

A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical techniques, we solve the Poisson-Nernst-Planck equations for…