Related papers: Combining Metadynamics and Integrated Tempering Sa…
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Thermal conduction in the intracluster medium has been proposed as a possible heating mechanism for offsetting central cooling losses in rich clusters of galaxies. In this study, we introduce a new formalism to model conduction in a diffuse…
From the underlying Master equations we derive one-dimensional stochastic processes that describe generalized ensemble simulations as well as tempering (simulated and parallel) simulations. The representations obtained are either in the…
We propose a new method for estimating rare event probabilities when independent samples are available. It is assumed that the underlying probability measures satisfy a large deviations principle with a scaling parameter $\varepsilon$ that…
We study the emergence over time of a universal, uniform distribution of quantum states supported on a finite subsystem, induced by projectively measuring the rest of the system. Dubbed deep thermalization, this phenomenon represents a form…
Computer aided engineering of multi-time-scale plasma systems which exhibit a quasi-steady state solution are challenging due to the large number of time steps required to reach convergence. Machine learning techniques combined with…
We investigated quantum thermal machines powered by sequential nonselective generalized measurements, taking a double quantum dot with coherent interdot tunneling as a working substance. In this platform, the competition between detuning…
The efficient calculation of rare-event kinetics in complex dynamical systems, such as the rate and pathways of ligand dissociation from a protein, is a generally unsolved problem. Markov state models can systematically integrate ensembles…
Quantum metrology protocols using entangled states of large spin ensembles attempt to achieve measurement sensitivities surpassing the standard quantum limit (SQL), but in many cases they are severely limited by even small amounts of…
This paper will deal with the modeling-problem of combining thermal subsystems (e.g. a semiconductor module or package with a cooling radiator) making use of reduced models. The subsystem models consist of a set of Foster-type thermal…
In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic…
Sampling from high-dimensional distributions is a fundamental problem in statistical research and practice. However, great challenges emerge when the target density function is unnormalized and contains isolated modes. We tackle this…
Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modelling…
An important process for antimatter experiments is the cooling of particles in a Penning-Malmberg trap to experimentally useful temperatures. A non-neutral plasma of one species (e.g. antiprotons) can be collisionally cooled on another…
We show how statistical thermodynamics can be formulated in situations in which thermodynamics applies, while equilibrium statistical mechanics does not. A typical case is, in the words of Landau and Lifshitz, that of partial (or…
We develop a Gromacs implementation of Dimer Metadynamics[JCTC 13, 425 (2017)] for enhanced sampling through artificial delocalization effects. This implementation is based entirely on a Plumed collective variable developed for this…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…