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The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
An efficient algorithm to simulate dynamics of open quantum system is presented. The method describes the dynamics by unraveling stochastic wave functions converging to a density operator description. The stochastic techniques are based on…
Stochastic thermodynamics is the field of study relating fluctuations in stochastic systems to thermodynamic quantities. The total entropy production (EP), is central to the thermodynamic classification of systems. Non-equilibrium systems…
We assess precision thermometry for an arbitrary single quantum system. For a $d$-dimensional harmonic system we show that the gap sets a single temperature that can be optimally estimated. Furthermore, we establish a simple linear…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
We show how to obtain a consistent thermodynamic description of accelerating asymptotically AdS black holes, extending our previous results by including charge and rotation. We find that the key ingredient of consistent thermodynamics is to…
We present a generalization of the classical Wang-Landau algorithm [Phys. Rev. Lett. 86, 2050 (2001)] to quantum systems. The algorithm proceeds by stochastically evaluating the coefficients of a high temperature series expansion or a…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
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 introduce a time-implicit, finite-element based space-time discretization scheme for the backward stochastic heat equation, and for the forward-backward stochastic heat equation from stochastic optimal control, and prove strong rates of…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an estimate of its efficiency, within…
We develop the stochastic approach to thermodynamics based on the stochastic dynamics, which can be discrete (master equation) continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
In this work, we present a comprehensive numerical framework that couples numerical solutions of Maxwell's equations using the Finite-Difference Time-Domain (FDTD) approach, Molecular Dynamics (MD), and the Two-Temperature Model (TTM) to…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
We propose a method for calculating the reaction rates and transition amplitudes of generic process taking place in a many body system in equilibrium. The relationship of the scattering and decay amplitudes as calculated in Thermo Field…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…