Related papers: Algebraic Approach to Molecular thermodynamics
Quantum algebras are a mathematical tool which provides us with a class of symmetries wider than that of Lie algebras, which are contained in the former as a special case. After a self-contained introduction to the necessary mathematical…
The partition function of a relativistic invariant quantum field theory is expressed by its vacuum energy calculated on a spatial manifold with one dimension compactified to a 1-sphere $S^1 (\beta)$, whose circumference $\beta$ represents…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Algorithmic entropy can be seen as a special case of entropy as studied in statistical mechanics. This viewpoint allows us to apply many techniques developed for use in thermodynamics to the subject of algorithmic information theory. In…
The principles of microscopic foundation of thermodynamics within the framework of relativistic quantum theory have been formulated
New model describing the pressure effect on the melting temperature is proposed by using four assumptions. One, the average wavelength of the phonon vibration at the Debye temperature corresponds to the length of the unit cell. Two, the…
The previously proposed approach for the microscopic description of the critical behavior of Morse liquids based on the cell fluid model is applied to the case where the parameters of the Morse interaction potential correspond to alkali…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…
We find examples of duality among quantum theories that are related to arithmetic functions by identifying distinct Hamiltonians that have identical partition functions at suitably related coupling constants or temperatures. We are led to…
We use molecular dynamics computer simulations to calculate the frequency dependence of the specific heat of a SiO_2 melt. The ions interact with the BKS potential and the simulations are done in the NVE ensemble. We find that the frequency…
We discuss the thermodynamics of a non-relativistic gas of bosons with a local repulsive interaction. In particular, we compute the temperature and density dependence of pressure, energy and entropy-density, superfluid and…
A bosonic realization of the SU(2) Lie algebra and of its vector representation is constructed, and an effective low-energy description of the Bose-Hubbard model in the form of anisotropic theory of quantum rotors is proposed and discussed.…
We introduce algebraic approach for superoperators that might be useful tool for investigation of quantum (bosonic) multi-mode systems and its dynamics. In order to demonstrate potential of proposed method we consider multi-mode Liouvillian…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…
Highest-weight representations of infinite dimensional Lie algebras and Hilbert schemes of points are considered, together with the applications of these concepts to partition functions, which are most useful in physics. Partition functions…
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new…
For the recently introduced $\mu$-deformed analog of Bose gas model ($\mu$-Bose gas model), its thermodynamical aspects e.g. total number of particles and the partition function are certain functions of the parameter $\mu$. This basic…
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular…
An integrable quantum spin ladder based on the SU(4) symmetry algebra with boundary defects is studied in the framework of boundary integrability. Five nontrivial solutions of the reflection equations lead to different boundary impurities.…