Related papers: Visualization and thermodynamic encoding of single…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
In this work we propose a new algorithm for the computation of statistical equilibrium quantities on a cubic lattice when both an energy and a statistical temperature are involved. We demonstrate that the pivot algorithm used in situations…
To directly simulate rare events using atomistic molecular dynamics is a significant challenge in computational biophysics. Well-established enhanced-sampling techniques do exist to obtain the thermodynamic functions for such systems. But…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
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 describe a Hartree ensemble method to approximately solve the Heisenberg equations for the \phi^4 model in 1+1 dimensions. We compute the energies and number densities of the quantum particles described by the \phi field and find that…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
In recent years single molecule force spectroscopy has opened a new avenue to provide profiles of the complex energy landscape of biomolecules. In this field, quantitative analyses of the data employing sound theoretical models, have played…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
A possible approach to the statistical description of granular assemblies starts from Edwards' assumption that all blocked states occupying the same volume are equally probable (S.F. Edwards, R. Oakeshott, Physica A 157, 1080 (1989)). We…
Depending on the exact experimental conditions, the thermodynamic properties of physical systems can be related to one or more thermostatistical ensembles. Here, we survey the notion of thermodynamic temperature in different statistical…
In this work, the particle number projection at finite temperature is incorporated into self-consistent Skyrme density functional calculations. In particular, the energies of compound nuclei as a function of deformations are calculated…
The pursuit of high optical depth and long coherence time in atomic ensembles faces a fundamental thermodynamic constraint: heating enhances light-atom coupling via increased density but degrades coherence through thermal broadening, while…
The grand partition function of a model of confined quarks is exactly calculated at arbitrary temperatures and quark chemical potentials. The model is inspired by a softly BRST-broken version of QCD and possesses a quark mass function…
The thermodynamics framework of an interacting quantum gas trapped by an arbitrary external potential is reviewed. We show that for each confining potential, in the thermodynamic limit, there emerge "generalized" volume and pressure…
Simulating properties of quantum materials is one of the most promising applications of quantum computation, both near- and long-term. While real-time dynamics can be straightforwardly implemented, the finite temperature ensemble involves…
In analogy to Brownian computers we explicitly show how to construct stochastic models, which mimic the behaviour of a general purpose computer (a Turing machine). Our models are discrete state systems obeying a Markovian master equation,…
We extend to finite temperature a Green's function method that was previously proposed to evaluate ground-state properties of mesoscopic clouds of non-interacting fermions moving under harmonic confinement in one dimension. By calculations…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…