Related papers: Electronic entropy in Green's-function calculation…
We propose a computational method to measure the configurational entropy in generic polydisperse glass-formers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The…
Irreversible information processing cannot be carried out without some inevitable thermodynamical work cost. This fundamental restriction, known as Landauer's principle, is increasingly relevant today, as the energy dissipation of computing…
One of the most intriguing features of string thermodynamics is thermal duality, which relates the physics at temperature T to the physics at inverse temperature 1/T. Unfortunately, the traditional definitions of thermodynamic quantities…
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…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
Using information entropy formalism, we consider a one-dimensional system with heat flux and extend the meaning of equilibrium variables to non equilibrium scenarios when classical local equilibrium approach is not applicable; this is…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We consider the problem of defining free energy and other thermodynamic functions when the entropy is given as a general function of the probablity distribution, including that for non extensive forms. We find that the free energy, which is…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively…
We calculate thermodynamic quantities in symmetric nuclear matter within the self-consistent Green's functions method including three-body forces. The thermodynamic potential is computed directly from a diagrammatic expansion, implemented…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
A general approach for derivation of the spectral relations for the multitime correlation functions is presented. A special attention is paid to the consideration of the non-ergodic (conserving) contributions and it is shown that such…
For quantum many-body systems in one dimension, computational complexity theory reveals that the evaluation of ground-state energy remains elusive on quantum computers, contrasting the existence of a classical algorithm for temperatures…
We study quantum correlations and complexity of simulation, characterized by quantum mutual information and entanglement entropy in operator space respectively, for thermal states in critical, non-critical and quantum chaotic spin chains. A…
Configurational entropy is an important factor in the free energy change of many macromolecular recognition and binding processes, and has been intensively studied. Despite great progresses that have been made, the global sampling remains…
The rate of entropy production by a stochastic process quantifies how far it is from thermodynamic equilibrium. Equivalently, entropy production captures the degree to which detailed balance and time-reversal symmetry are broken. Despite…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
We study the dynamical equation of the time-ordered Green's function at finite temperature. We show that the time-ordered Green's function obeys a conventional Dyson equation only at equilibrium and in the limit of zero-temperature. In all…