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It is "conventional wisdom" that the uncertainty of local temperature measurements on equilibrium systems diverges exponentially fast as their temperature $T$ drops to zero. In contrast, some exactly solvable models showcase a more benign…
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…
Temperature-accelerated sliced sampling (TASS) is a well-established enhanced sampling method that facilitates exhaustive exploration of high-dimensional collective variable (CV) space through directed sampling employing a combination of…
The linear response to temperature changes is derived for systems with overdamped stochastic dynamics. Holding both in transient and steady state conditions, the results allow to compute nonequilibrium thermal susceptibilities from…
Active control of quantum systems enables diverse applications ranging from quantum computation to manipulation of molecular processes. Maximum speeds and related bounds have been identified from uncertainty principles and related…
One considers the motion of a test particle in an homogeneous fluid in equilibrium at temperature $T$, undergoing dissipative collisions with the fluid particles. It is shown that the corresponding linear Boltzmann equation still posseses a…
In the long-time pursuit of the solution to calculate the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral…
Douglas-Rachford splitting and the alternating direction method of multipliers (ADMM) can be used to solve convex optimization problems that consist of a sum of two functions. Convergence rate estimates for these algorithms have received…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
Finite temperature corrections to the effective potential and the energy-momentum tensor of a scalar field are computed in a perturbed Minkoswki space-time. We consider the explicit mode decomposition of the field in the perturbed geometry…
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
Emission line fluxes from cool stars are widely used to establish an apparent emission measure distribution, Emd-app(Te), between temperatures characteristic of the low transition region and the low corona. The true emission measure…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
It is by now well-known that ground states of gapped one-dimensional (1d) quantum-many body systems with short-range interactions can be studied efficiently using classical computers and matrix product state techniques. A corresponding…
We introduce a numerical method to sample the distributions of charge, heat, and entropy production in open quantum systems coupled strongly to macroscopic reservoirs, with both temporal and energy resolution and beyond the linear-response…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…
Temperature programmed desorption (TPD) is a well-known technique to study gas-surface processes, and it is characterized by two main quantities: the adsorbate binding energy and the pre-exponential factor. While the former has been well…