Related papers: Probing the partition function for temperature-dep…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
At sufficiently low temperature, without requiring any numerical data at finite real chemical potential, we can clarify the canonical partition function with fixed quark number via the imaginary chemical potential region with few ansatzs.…
We develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…
In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combination with the nested sampling technique. The numerical…
Gibbsian statistical mechanics is extended into the domain of non-negligible {though non-specified} correlations in phase space while respecting the fundamental laws of thermodynamics. The appropriate Gibbsian probability distribution is…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
A general formulation of the equilibrium state of a many-electron system in terms of a (mixed-state, ensemble) density matrix operator in the Fock space, based on the maximum entropy principle, is introduced. Various characteristic…
We extend the formalism of pure state thermodynamics to matrix product states. In pure state thermodynamics finite temperature properties of quantum systems are derived without the need of statistical mechanics ensembles, but instead using…
We discuss the problem of partitioning a macroscopic system into a collection of independent subsystems. The partitioning of a system into replica-like subsystems is nowadays a subject of major interest in several field of theoretical and…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
We give an alternative method to that of Hardy-Ramanujan-Rademacher to derive the leading exponential term in the asymptotic approximation to the partition function p(n,a), defined as the number of decompositions of a positive integer 'n'…
Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition…
We calculate the partition function for "composite particles". For any finite number of states d, and in the following two cases: 1)all states have the same energy, 2)the energy is linearly distributed over the states, we transform the…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…
Understanding the mechanisms of induced nuclear fission for a broad range of neutron energies could help resolve fundamental science issues, such as the formation of elements in the universe, but could have also a large impact on societal…
In this work, we propose a theory of temperature estimation of quantum systems, which is applicable in the regime of non-negligible prior temperature uncertainty and limited measurement data. In this regime the problem of establishing a…
The non extensive thermodynamics of an ideal gas composed by bosons and/or fermions is derived from its partition function for systems with finite chemical potentials. It is shown that the thermodynamical quantities derived in the present…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…