Related papers: Temperature and its control in molecular dynamics …
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,…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
The angular momentum of molecules, or, equivalently, their rotation in three-dimensional space, is ideally suited for quantum control. Molecular angular momentum is naturally quantized, time evolution is governed by a well-known Hamiltonian…
We outline a phenomenological theory of evolution and origin of life by combining the formalism of classical thermodynamics with a statistical description of learning. The maximum entropy principle constrained by the requirement for…
The energetic optimization problem, e.g., searching for the optimal switch- ing protocol of certain system parameters to minimize the input work, has been extensively studied by stochastic thermodynamics. In current work, we study this…
Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
Chain-mapping techniques in combination with the time-dependent density matrix renormalization group are a powerful tool for the simulation of open-system quantum dynamics. For finite-temperature environments, however, this approach suffers…
We develop a physics-based model for classical computation based on autonomous quantum thermal machines. These machines consist of few interacting quantum bits (qubits) connected to several environments at different temperatures. Heat flows…
We consider the problem of finding the energy minimum of a complex quantum Hamiltonian by employing a non-Markovian bath prepared in a low energy state. The energy minimization problem is thus turned into a thermodynamic cooling protocol in…
Classical thermodynamics treats temperature as a state variable characterizing systems in equilibrium with idealized infinite reservoirs. We argue that this framing, while computationally exact, obscures an essential physical reality: any…
Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
This paper gives an introduction to \textit{Cognidynamics}, that is to the dynamics of cognitive systems driven by optimal objectives imposed over time when they interact either with a defined virtual or with a real-world environment. The…
Virtually all electronic systems try to optimize a fundamental trade-off between higher performance and lower power consumption. The latter becomes critical in mobile computing systems, such as smartphones, which rely on passive cooling.…
The relaxation dynamics of many disordered systems, such as structural glasses, proteins, granular materials or spin glasses, is not completely frozen even at very low temperatures. This residual motion leads to a change of the properties…
We develop a general approach for monitoring and controlling evolution of open quantum systems. In contrast to the master equations describing time evolution of density operators, here, we formulate a dynamical equation for the evolution of…
We are used to measure temperature with a thermometer and we know from everyday life that different types of thermometers measure the same temperature. This experience can be based on equilibrium thermodynamics, which explains the…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
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…