Related papers: Sampling dependent systematic errors in effective …
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
We aim to automatize the identification of collective variables to simplify and speed up enhanced sampling simulations of conformational dynamics in biomolecules. We focus on anharmonic low-frequency vibrations that exhibit fluctuations on…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
An error estimate for a canonical discretization of the harmonic map heat flow into spheres is derived. The numerical scheme uses standard finite elements with a nodal treatment of linearized unit-length constraints. The analysis is based…
Dependency functions of dependent variables are relevant for i) performing uncertainty quantification and sensitivity analysis in presence of dependent variables and/or correlated variables, and ii) simulating random dependent variables. In…
For an exact quantitative description of spectral properties in the theory of synchrotron radiation, the concept of effective spectral width is introduced. In the classical theory, numeric calculations of effective spectral width (using an…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
The general theory of time-dependent frequency and time-dependent mass ('effective mass') is described.The general theory for time-dependent harmonic- oscillator is applied in the present research for studying certain quantum effects in the…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
Using the stochastic thermodynamics, we determine the entropy production and the dynamic heat capacity of systems subject to a sinusoidally time dependent temperature, in which case the systems are permanently out of thermodynamic…
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
The temperature dependence of the anomalous sector of the effective action of fermions coupled to external gauge and pseudo-scalar fields is computed at leading order in an expansion in the number of Lorentz indices in two and four…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
In this paper we develop the large deviations principle and a rigorous mathematical framework for asymptotically efficient importance sampling schemes for general, fully dependent systems of stochastic differential equations of slow and…
Integration of electronics-based residential appliances and distributed energy resources in homes is expected to rise with grid decarbonization. These devices may introduce significant harmonics into power networks that need to be closely…
The ongoing discussion whether thermodynamic properties can be extracted from a (possibly approximate) quantum mechanical time evolution using time averages is fed with an instructive example. It is shown for the harmonic oscillator how the…
Two possibile applications of the optimized expansion for the free energy of the quantum-mechanical anharmonic oscillator are discussed. The first method is for the finite temperature effective potential; the second one, for the classical…
Cooling methods and particle slowers as well as accelerators are basic tools for fundamental research and applications in different fields and systems. We put forward a generic mechanism to scale the momentum of a particle, regardless of…