相关论文: Defining velocities for accurate kinetic statistic…
We expand on the previously published Gr{\o}nbech-Jensen Farago (GJF) thermostat, which is a thermodynamically sound variation on the St{\o}rmer-Verlet algorithm for simulating discrete-time Langevin equations. The GJF method has been…
We reformulate the algorithm of Gr{\o}nbech-Jensen and Farago (GJF) for Langevin dynamics simulations at constant temperature. The GJF algorithm has become increasingly popular in molecular dynamics simulations because it provides robust…
We systematically develop beneficial and practical velocity measures for accurate and efficient statistical simulations of the Langevin equation with direct applications to computational statistical mechanics and molecular dynamics…
In light of the recently developed complete GJ set of single random variable stochastic, discrete-time St{\o}rmer-Verlet algorithms for statistically accurate simulations of Langevin equations, we investigate two outstanding questions: 1)…
We present the complete set of stochastic Verlet-type algorithms that can provide correct statistical measures for both configurational and kinetic sampling in discrete-time Langevin systems. The approach is a brute-force general…
In light of the recently published complete set of statistically correct Gronbech-Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the…
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as…
We assess precision thermometry for an arbitrary single quantum system. For a $d$-dimensional harmonic system we show that the gap sets a single temperature that can be optimally estimated. Furthermore, we establish a simple linear…
In geometrothermodynamics (GTD), to study the geometric properties of the equilibrium space three thermodynamic metrics have been proposed so far. These metrics are obtained by using the condition of Legendre invariance and can be computed…
We present the fundamentals of geometrothermodynamics, an approach to study the properties of thermodynamic systems in terms of differential geometric concepts. It is based, on the one hand, upon the well-known contact structure of the…
Thermodynamic length is a metric distance between equilibrium thermodynamic states that asymptotically bounds the dissipation induced by a finite time transformation of a thermodynamic system. By means of thermodynamic length, we first…
The concept of temperature is one of the key ideas in describing the thermodynamical properties of a physical system. In classical statistical mechanics of ideal gases, the notion of temperature can be described in two different ways, the…
'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,…
We discuss a connection between a generative model, called the diffusion model, and nonequilibrium thermodynamics for the Fokker-Planck equation, called stochastic thermodynamics. Using techniques from stochastic thermodynamics, we derive…
We extend the recently developed non-gaussian thermodynamic formalism \cite{tre98} of a (presumably strongly turbulent) non-Markovian medium to its most general form that allows for the formulation of a consistent thermodynamic theory. All…
Thermoelectricity is traditionally explained via Onsager's irreversible, flux-force framework. The coupled flows of heat and electric charge are modelled as steady-state flows, driven by the thermodynamic forces defined in terms of the…
We report on random errors in kinetic temperature measurements due to finite spatial resolution in particle tracking velocimetry. Using simulated data, we isolate the error caused by finite spatial resolution from other sources of…
The temperature of a physical system is operationally defined in physics as "that quantity which is measured by a thermometer" weakly coupled to, and at equilibrium with the system. This definition is unique only at global equilibrium in…
A discussion on the determination of effective temperature (Teff) and surface gravity (log g) is presented. The observational requirements for model-independent fundamental parameters are summarized, including an assessment of the accuracy…
Thermodynamic length is a metric distance between equilibrium thermodynamic states. Among other interesting properties, this metric asymptotically bounds the dissipation induced by a finite time transformation of a thermodynamic system. It…