Related papers: Algebraic Approach to Molecular thermodynamics
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
Results obtained in the past for free boson systems at zero and nonzero temperature are revisited to clarify the physical meaning of current algebra reducible functionals which are associated to systems with density fluctuations, leading to…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Various applications of quantum algebraic techniques in nuclear and molecular physics are briefly reviewed. Emphasis is put in the study of the symmetries of the anisotropic quantum harmonic oscillator with rational ratios of frequencies,…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
A generalization of symmetrized density matrices in combination with the technique of generating functions allows to calculate the partition function of identical particles in a parabolic confining well. Harmonic two-body interactions…
Hot-atoms reactions mechanisms bring about reaction rates which are several orders of magnitude higher than those expected in the case of ad-atoms which have thermalized with the surface. This paper addresses the issue of a possible…
We have developed a new theory relating partial molar volumes of binary mixtures to the specific (Voronoi) volumes. A simple relation gives new insight into the physical meaning of partial molar volumes in terms of the actual volumes…
The morphometric approach is a powerful ansatz for decomposing the chemical potential for a complex solute into purely geometrical terms. This method has proven accuracy in hard spheres, presenting an alternative to comparatively expensive…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Years ago Edwards proposed a thermodynamic description of dense granular matter, in which the grains (the `atoms' of the system) interact with inelastic forces. The approach is intriguing but is not justified from first principles, and…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…
Quantum Algebras (q-algebras) are used to describe interactions between fermions and bosons. Particularly, the concept of a su_q(2) dynamical symmetry is invoked in order to reproduce the ground state properties of systems of fermions and…
An algebraic theory of dualities is developed based on the notion of bond algebras. It deals with classical and quantum dualities in a unified fashion explaining the precise connection between quantum dualities and the low temperature…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…
Classical thermodynamics is a theory based on coarse-graining, meaning that the thermodynamic variables arise from discarding information related to the microscopic features of the system at hand. In quantum mechanics, however, where one…
We apply the thermodynamic Bethe Ansatz to investigate the high energy behaviour of a class of scattering matrices which have recently been proposed to describe the Homogeneous sine-Gordon models related to simply laced Lie algebras. A…