Related papers: Variational Formulation of Local Molecular Field T…
By writing the flow equations for the continuum Legendre effective action (a.k.a. Helmholtz free energy) with respect to a particular form of smooth cutoff, and performing a derivative expansion up to some maximum order, a set of…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum…
This paper presents a unified method for formulating a field-theoretic perturbation theory that encompasses the conventional liquid state theory. First, the free-energy functional of instantaneous correlation field is obtained from the…
We review and develop a mathematical framework for nonlocal quantum field theory (QFT) with a fundamental length. As an instructive example, we reexamine the normal ordered Gaussian function of a free field and find the primitive…
Liquid state theories such as integral equations and classical density functional theory often overestimate the bulk pressure of fluids because they require closure relations or truncations of functionals. Consequently, the cost to create a…
Anisotropic interparticle correlations in the simple cubic lattice of single-domain ferroparticles (SCLF) are studied using both theory and computer simulation. The theory is based on the Helmholtz free energy expansion like classical…
We consider a one--particle bound quantum mechanical system governed by a Schr\"odinger operator $\mathscr{H} = -\Delta + v\,f(r)$, where $f(r)$ is an attractive central potential, and $v>0$ is a coupling parameter. If $\phi \in…
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents. We first show that for static minimally-coupled matter-photon systems an…
The parameters of the nuclear liquid drop model, such as the volume, surface, symmetry, and curvature constants, as well as bulk radii, are extracted from the non-relativistic and relativistic energy density functionals used in microscopic…
The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising from this definition. Further, the local quantity defined in…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
We propose a new class of finite element approximations to ideal compressible magnetohydrodynamic equations in smooth regime. Following variational approximations developed for fluid models in the last decade, our discretizations are built…
We consider the canonical quantization of an ordinary fluid. The resulting long-distance effective field theory is derivatively coupled, and therefore strongly coupled in the UV. The system however exhibits a number of peculiarities,…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E…
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…
We consider the non-interacting source-free Maxwell field, described both in terms of the vector potential and the field strength. Starting from the classical field theory on contractible globally hyperbolic spacetimes, we extend the…
Electromagnetism is the paradigm case of a theory that satisfies relativistic locality. This can be proven by demonstrating that, once the theory's laws are imposed, what is happening within a region fixes what will happen in the…