Related papers: Algebraic Approach to Molecular thermodynamics
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
Melting is analyzed dynamically as a problem of localization at a liquid-solid interface. A Lindemann-like criterion of melting is derived in terms of particular vibrational amplitudes, which turn out to equal a universal quotient (about…
We develop some calculation schemes to determine dynamics of a wide class of integrable quantum-optical models using their symmetry adapted reformulation in terms of polynomial Lie algebras $su_{pd}(2)$. These schemes, based on "diagonal"…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
It is proposed the scheme of quantum mechanics, in which a Hilbert space and the linear operators are not primary elements of the theory. Instead of it certain variant of the algebraic approach is considered. The elements of noncommutative…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
This work introduces novel numerical algorithms for computational quantum mechanics, grounded in a representation of the Laplace operator -- frequently used to model kinetic energy in quantum systems -- via the heat semigroup. The key…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We propose an experimental approach for determining thermodynamic properties of ultracold atomic gases with short-range interactions. As a test case, we focus on the one-dimensional (1D) Bose gas described by the integrable Lieb-Liniger…
We propose a relationship between thermodynamic phase transitions and ground-state quantum phase transitions in systems with variable Hamiltonian parameters. It is based on a link between zeros of the canonical partition function at complex…
The aim of the present paper is to provide a preliminary investigation of the thermodynamics of particles obeying monotone statistics. To render the potential physical applications realistic, we propose a modified scheme called…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties…
In this work we present a formalism to describe non equilibrium conditions in systems with a discretized energy spectrum, such as quantum systems. We develop a formalism based on a combination of Gibbs-Shannon entropy and information…
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric…
On the basis of Bethe ansatz solution of one dimensional SU(4) Hubbard-like model, we study its thermodynamics properties by means of Yang-Yang thermodynamics Bethe ansatz. The Land\'e $g$ factor is taken into account so as to describe…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We obtain the thermodynamic geometry of a (2+1) dimensional strongly coupled quantum field theory at a finite temperature in a holographic set up, through the gauge/gravity correspondence. The bulk dual gravitational theory is described by…
Algebraic deformations provide a systematic approach to generalizing the symmetries of a physical theory through the introduction of new fundamental constants. The applications of deformations of Lie algebras and Hopf algebras to both…
We study the thermostatistics of q-deformed bosons and fermions obeying the symmetric algebra and show that it can be built on the formalism of q-calculus. The entire structure of thermodynamics is preserved if ordinary derivatives are…