相关论文: Grand-Canonical Quantized Liquid Density-Functiona…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
We present a completely new approach to the problem of interacting fluids, which we believe may provide important insights into microscopic mechanisms that lead to the occurrence of phase transitions. The approach exploits enumerative…
It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov chain Monte Carlo, require many steps to equilibrate. The…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
It has been shown in literature that a possible mechanism of mass generation for gauge fields is through a topological coupling of vector and tensor fields. After integrating over the tensor degrees of freedom, one arrives at an effective…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
We propose a method for approximating the large deviation rate function of time-integrated observables of diffusion processes, used in statistical physics to characterize the fluctuations of nonequilibrium systems. The method is based on…
General linear electrodynamics allow for an arbitrary linear constitutive relation between the field strength two-form and induction two-form density if crucial hyperbolicity and energy conditions are satisfied, which render the theory…
Continuum reduction in large N QCD enables one to extract physical quantities in the $N\to\infty$ limit of QCD by working in small physics volumes. The computation of chiral condensate is an example of such a calculation.
A new generalization of curvature modified plasma dispersion functions is introduced in order to express Dupree renormalized dispersion relations used in quasi-linear theory. For instance the Dupree renormalized dispersion relation for…
This letter describes a novel approach for determining the surface tension of a model system that is applicable over the entire liquid-vapor coexistence region. At the heart of the method is a new technique for determining coexistence…
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
Critical properties of a liquid film between two planar walls are investigated in the canonical ensemble, within which the total number of particles, rather than their chemical potential, is kept constant. The effect of this constraint is…
We present an improved analytic parametrisation of the complex in-medium heavy quark potential derived rigorously from the generalised Gauss law. To this end we combine in a self-consistent manner a non-perturbative vacuum potential with a…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $\sigma$, the state of the system is described by a density distribution $\rho(\sigma)$ whose form is…
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
When addressing the thermodynamics of finite-sized systems, one must specify whether one wants to fix conserved charges to a sharp value or whether one is content to fix their thermodynamic average. In other words, contrary to the…
We investigate quark matter at finite temperature and finite chemical potential as an example for a relativistic many-particle quantum system. Special relativity is realized through the front form that allows for a Hamiltonian formulation…