Related papers: Thermodynamic Functions for Body Centered Cubic La…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
Efficient computation of lattice defect geometries such as point defects, dislocations, disconnections, grain boundaries, interfaces and free surfaces requires accurate coupling of displacements near the defect to the long-range elastic…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
Using a path integral approach and bosonization, we calculate the low energy asymptotics of the one particle Green's function for a ``magnetically incoherent'' one dimensional strongly interacting electron gas at temperatures much greater…
Most recently, the path integral molecular dynamics has been successfully used to consider the thermodynamics of single-component identical bosons and fermions. In this work, the path integral molecular dynamics is developed to simulate the…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
The Coulomb gauge model of QCD is studied with the introduction of a confining potential into the scalar part of the vector potential. Using a Green function formalism, we derive the self-energy for this model, which has both scalar and…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
An exact analytical solution of generalized three-state double-chain Potts model with multi-spin interactions which are invariant under cyclic shift of all spin values is obtained. The partition function in a finite cyclically closed strip…
The influence of a constant uniform magnetic field on the thermodynamic properties of a partially ionized hydrogen plasma is studied. Using the method of Green' s function various interaction contributions to the thermodynamic functions are…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
We present a further development of methods for analytical calculations of Green's functions of lattice fermions based on recurrence relations. Applying it to tight-binding systems and topological superconductors in different dimensions we…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and…
We generalize the methods used in the theory of correlation dynamics and establish a set of equations of motion for many-body correlation green's functions in the non-relativistic case. These non-linear and coupled equations of motion…
Non-perturbative studies of the thermodynamics of strongly interacting elementary particles within the context of lattice regularized QCD are being reviewed. After a short introduction into thermal QCD on the lattice we report on the…
The possibility is discussed of using straight-line paths of integration in computing the integral representation of the three-body Coulomb Green's function. In our numerical examples two different integration contours are considered. It is…
The Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current and from the commonly used Peierls heat…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
The fermion Green function and spectral characteristics for the 2D Frohlich model of superconductivity at static fluctuations in the phase of the order parameter are calculated. The results demonstrate strongly non-Fermi-liquid properties…