Related papers: Classical Density Functional Theory in the Canonic…
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…
General formulation for the effective field theory with differential operator technique and the decoupling approximation with larger finite clusters (namely EFT-$N$ formulation) has been derived, for S-1/2 bulk systems. The effect of the…
We describe in detail a mathematical framework in which statistical ensembles of hybrid classical-quantum systems can be properly described. We show how a maximum entropy principle can be applied to derive the microcanonical ensemble of…
Benchmark data are presented for the zeroth- through third-order many-body perturbation corrections to the electronic Helmholtz energy, internal energy, and entropy in the canonical ensemble in a wide range of temperature. They are…
We consider a one-dimensional lattice system of unbounded, real-valued spins. We allow arbitrary strong, attractive, nearest-neighbor interaction. We show that the free energy of the canonical ensemble converges uniformly in $C^2$ to the…
Conformal field theory (CFT) has been extremely successful in describing large-scale universal effects in one-dimensional (1D) systems at quantum critical points. Unfortunately, its applicability in condensed matter physics has been limited…
Identical particle correlations at fixed multiplicity are considered by means of quantum canonical ensemble of finite systems. We calculate one-particle momentum spectra and two-particle Bose-Einstein correlation functions in the ideal gas…
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…
A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
In these notes we review some properties of Statistical Quantum Field Theory at equilibrium, i.e Quantum Field Theory at finite temperature. We explain the relation between finite temperature quantum field theory in (d,1) dimensions and…
The formation and dissolution of a droplet is an important mechanism related to various nucleation phenomena. Here, we address the droplet formation-dissolution transition in a two-dimensional Lennard-Jones gas to demonstrate a consistent…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…
We address two issues in the thermodynamic model for nuclear disassembly. Surprisingly large differences in results for specific heat were seen in predictions from the canonical and grand canonical ensembles when the nuclear system passes…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…