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

We consider the fermionic contributions to the free energy of noncommutative QED at finite temperature $T$. This analysis extends the main results of our previous investigation where we have considered the pure bosonic sector of the theory.…

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…

Fully quantized mechanical motion of a single-level quantum dot coupled to two voltage biased electronic leads is studied. It is found that there are two different regimes depending on the applied voltage. If the bias voltage is below a…

One of the principal objectives of quantum thermodynamics is to explore quantum effects and their potential beneficial role in thermodynamic tasks like work extraction or refrigeration. So far, even though several papers have already shown…

We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…

Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…

Molecular machines transduce free energy between different forms throughout all living organisms. While truly machines in their own right, unlike their macroscopic counterparts molecular machines are characterized by stochastic…

The Q-cycle mechanism entering the electron and proton transport chain in oxygenic photosynthesis is an example of how biological processes can be efficiently investigated with elementary microscopic models. Here we address the problem of…

We present a free and a constrained fitting procedure for quantitative signal extraction of nanomechanical systems in the dynamic range and for physical model testing. We demonstrate that applying the free-fitting procedure to the measured…

We present a straightforward method for obtaining exact classical and quantum molecular Hamiltonians in terms of arbitrary coordinates. As compared to other approaches the resulting expression are rather compact, the physical meaning of…

The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…

Quantum heat engines are commonly believed to achieve their optimal efficiency only when operated quasi-statically. When running at finite power, however, they suffer effective friction due to the generation of coherences and transitions…

Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…

The thermodynamic limit of the internal energy and the entropy of the system of quantum interacting particles in random medium is shown to exist under the crucial requirements of stability and temperedness of interactions. The energy turns…

The study of dynamic systems at the nanometer scale can benefit from the loss and background resilience offered by quantum two-photon interference. However, fast measurements with the required resolution are difficult to realize. As a…

The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…

Photosynthesis has been a long-standing research interest due to its fundamental importance. Recently, studies on photosynthesis processes also have inspired attention from a thermodynamical aspect when considering photosynthetic…

We present a lattice Boltzmann algorithm based on an underlying free energy that allows the simulation of the dynamics of a multicomponent system with an arbitrary number of components. The thermodynamic properties, such as the chemical…

For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…

We present a quantum algorithm for the microcanonical thermal pure quantum (TPQ) method, which has an advantage in evaluating thermodynamic quantities at finite temperatures, by combining with some recently developed techniques derived from…