相关论文: Quantum harmonic free energies for biomolecules an…

It is known that temperature estimates of macroscopic systems in equilibrium are most precise when their energy fluctuations are large. However, for nanoscale systems deviations from standard thermodynamics arise due to their interactions…

Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…

The ongoing discussion whether thermodynamic properties can be extracted from a (possibly approximate) quantum mechanical time evolution using time averages is fed with an instructive example. It is shown for the harmonic oscillator how the…

A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…

Considering a general microscopic model for a quantum measuring apparatus comprising a quantum probe coupled to a thermal bath, we analyze the energetic resources necessary for the realization of a quantum measurement, which includes the…

In structure-based virtual screening, it is often necessary to evaluate the binding free energy of protein-ligand complexes by considering not only molecular conformations but also how these structures shift and rotate in space. The number…

A model for the thermodynamics of a quantum heat bath is introduced. Under the assumption that the bath molecules have finitely many degrees of freedom and are weakly interacting, we present a general derivation of the equation of state of…

Couplings of a system to other degrees of freedom (that is, environmental degrees of freedom) lead to energy dissipation when the number of environmental degrees of freedom is large enough. Here we discuss quantal treatments for such energy…

We study nanomachines whose relevant (effective) degrees of freedom f >> 1 but smaller than f of proteins. In these machines, both the entropic and the quantum effects over the whole system play the essential roles in producing nontrivial…

Modern thermodynamic theories can be used to study highly complex quantum dynamics. Here, we experimentally demonstrate that the violation of thermodynamic constraints allows to detect the coupling of a quantum system to a hidden…

The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…

We consider the problem of computing energy distribution of inner harmonic oscillations of a nanoparticle in its phase space, when the particle moves in a medium in heat equilibrium under certain temperature. It is assumed that the particle…

Quantum thermodynamics can be cast as a resource theory by considering free access to a heat bath, thereby viewing the Gibbs state at a fixed temperature as a free state and hence any other state as a resource. Here, we consider a…

The processing of energy by transfer and redistribution plays a key role in the evolution of dynamical systems. At the ultrasmall and ultrafast scale of nanosystems, quantum coherence could in principle also play a role and has been…

This work presents an efficient numerical method to evaluate the free energy density and associated thermodynamic quantities of (quasi) one-dimensional classical systems, by combining the transfer operator approach with a numerical…

Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…

We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large molecules. In such hybrid models, relevant structural…

There are both practical and foundational motivations to consider the thermodynamics of quantum systems at small scales. Here we address the issue of autonomous quantum thermal machines that are tailored to achieve some specific…

A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…