Related papers: Algebraic Approach to Molecular thermodynamics
We show that the infinite-dimensional representation of the recently introduced Logistic algebra can be interpreted as a non-trivial generalization of the Heisenberg or oscillator algebra. This allow us to construct a quantum Hamiltonian…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
I briefly describe how mean-field glass models can be extended to the case in which the bath and friction are non-thermal, thus promoting them to granular matter mean-field caricatures. Solving their dynamics one discovers a temperature…
Focus of the chapter is on the theoretical approaches aimed to analyze thermoelectric properties at the nanoscale. We discuss several relevant theoretical approaches for different set-ups of nano-devices providing estimations of the…
Effective theories of quantum liquids (superconductors and superfluids of various types) are derived starting from microscopic models at the absolute zero of temperature. Special care is taken to assure Galilei invariance. The effective…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Thermodynamic resources, beyond their well-known usefulness in work extraction and other thermodynamic tasks, are often important also in tasks that are not evidently thermodynamic. Here we develop a framework for identifying such resources…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
The properties of statistical ensembles with abelian charges close to the thermodynamic limit are discussed. The finite volume corrections to the probability distributions and particle density moments are calculated. Results are obtained…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
The behaviour of a di-nuclear system in the regime of strong pairing correlations is studied with the methods of statistical mechanics. It is shown that the thermal averaging is strong enough to assure the application of thermodynamical…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
To analyze nonidealities inherent to degenerate plasma, a quantum collective approach is developed. Thermodynamic functions of a system of partially degenerate electrons and strongly coupled ions are derived from first principles. The model…
The virial expansion provides a non-perturbative view into the thermodynamics of quantum many-body systems in dilute regimes. While powerful, the expansion is challenging as calculating its coefficients at each order $n$ requires analyzing…
We considered the thermodynamics in spaces with deformed commutation relation leading to existence of the minimal length. We developed a classical method of the partition function evaluation. We calculated the partition function and heat…
The thermodynamics with medium effects expressed by the dispersion relation of the temperature and density dependent particle mass is studied. Many previous treatments have been reviewed. A new thermodynamical treatment based on the…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…