Related papers: Temperature and its control in molecular dynamics …
Temperature is a widely used hyperparameter in various tasks involving neural networks, such as classification or metric learning, whose choice can have a direct impact on the model performance. Most of existing works select its value using…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
We investigate variational problems in quantum thermodynamics at positive temperature, in which admissible states are constrained by prescribed outcomes of a finite set of measurements. We solve a problem raised by the recent work [Liu,…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
Quantum technologies will ultimately require manipulating many-body quantum systems with high precision. Cold atom experiments represent a stepping stone in that direction: a high degree of control has been achieved on systems of increasing…
Controlling and measuring the temperature in different devices and platforms that operate in the quantum regime is, without any doubt, essential for any potential application. In this review, we report the most recent theoretical…
Understanding molecular state evolution is central to many disciplines, including molecular dynamics, precision measurement, and molecule-based quantum technology. Details of the evolution are obscured when observing a statistical ensemble…
We solve a set of selected exercises on rotational motion requiring a mechanical and thermodynamical analysis. When non-conservative forces or thermal effects are present, a complete study must use the first law of thermodynamics together…
We apply a recently proposed novel thermostating mechanism to an interacting many-particle system where the bulk particles are moving according to Hamiltonian dynamics. At the boundaries the system is thermalized by deterministic and…
The minimal set of thermodynamic control parameters consists of a statistical (thermal) and a mechanical one. These suffice to introduce all the pertinent thermodynamic variables; thermodynamic processes can then be defined as paths on this…
Generative models of complex systems often require post-hoc parameter adjustments to produce useful outputs. For example, energy-based models for protein design are sampled at an artificially low ''temperature'' to generate novel,…
An exact stochastic model for the thermalisation of quantum states is proposed. The model has various physically appealing properties. The dynamics are characterised by an underlying Schrodinger evolution, together with a nonlinear term…
Stochastic thermodynamics lays down a broad framework to revisit the venerable concepts of heat, work and entropy production for individual stochastic trajectories of mesoscopic systems. Remarkably, this approach, relying on stochastic…
'Relativistic thermodynamics' should be understood not as a generalization of a non-relativistic theory but as an application of a general thermodynamic framework, neutral as to spacetime setting and allowing arbitrary conserved quantities,…
Quantum coherence inherently affects the dynamics and the performances of a quantum machine. Coherent control can, at least in principle, enhance the work extraction and boost the velocity of evolution in an open quantum system. Using…
Quantum control of an open system is demonstrated employing a thermodynamically consistent master equation. In this framework, the open system dynamics depend on the control protocol due to the dressing of the system by the drive. This…
Quantum thermodynamics aims at extending standard thermodynamics and non-equilibrium statistical physics to systems with sizes well below the thermodynamic limit. A rapidly evolving research field, which promises to change our understanding…
The understanding of the underlying dynamical mechanisms which determine the macroscopic laws of heat conduction is a long standing task of non-equilibrium statistical mechanics. A better understanding of the mechanism of heat conduction…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
The theory of quantum thermodynamics investigates how the concepts of heat, work, and temperature can be carried over to the quantum realm, where fluctuations and randomness are fundamentally unavoidable. These lecture notes provide an…