Related papers: Longtime convergence of the Temperature-Accelerate…
We recently proposed a new variational theory of "tensor-optimized antisymmetrized molecular dynamics" (TOAMD), which treats the strong interaction explicitly for finite nuclei [T. Myo et al., Prog. Theor. Exp. Phys. 2015, 073D02 (2015)].…
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…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
In this work, we consider the error estimates and the long-time conservation or near-conservation of geometric structures, including energy, mass shell and phase-space volume, for four two-step symmetric methods applied to relativistic…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the coupling region of an adaptive resolution…
In this paper, we develop a Topological Approximate Dynamic Programming (TADP) method for planningin stochastic systems modeled as Markov Decision Processesto maximize the probability of satisfying high-level systemspecifications expressed…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
We investigate the dynamics of plasma-based acceleration processes with collisionless particle dynamics and non negligible thermal effects. We aim at assessing the applicability of fluid-like models, obtained by suitable closure assumptions…
Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent…
The standard dynamical approach to quantum thermodynamics is based on Markovian master equations describing the thermalization of a system weakly coupled to a large environment, and on tools such as entropy production relations. Here we…
In ergodic quantum spin chains, locally conserved quantities such as energy or particle number generically evolve according to hydrodynamic equations as they relax to equilibrium. We investigate the complexity of simulating hydrodynamics at…
This paper is concerned with tuning friction and temperature in Langevin dynamics for fast sampling from the canonical ensemble. We show that near-optimal acceleration is achieved by choosing friction so that the local quadratic…
Lack of knowledge about the detailed many-particle motion on the microscopic scale is a key issue in any theoretical description of a macroscopic experiment. For systems at or close to thermal equilibrium, statistical mechanics provides a…
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…
This work discusses a two-step procedure, based on formal abstractions, to generate a finite-space stochastic dynamical model as an aggregation of the continuous temperature dynamics of a homogeneous population of Thermostatically…
Concepts of everyday use like energy, heat, and temperature have acquired a precise meaning after the development of thermodynamics. Thermodynamics provides the basis for understanding how heat and work are related and with the general…
We analyze the convergence rate of various momentum-based optimization algorithms from a dynamical systems point of view. Our analysis exploits fundamental topological properties, such as the continuous dependence of iterates on their…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…