Related papers: Approaching a parameter-free metadynamics
This article is devoted to derivation of the Laplace transforms of the derivatives with respect to parameters of certain special functions, namely, the Mittag-Leffler type, Wright and Le Roy type functions. These formulas show…
We propose a proof of convergence of an adaptive method used in molecular dynamics to compute free energy profiles. Mathematically, it amounts to studying the long-time behavior of a stochastic process which satisfies a non-linear…
This work focuses on the thermodynamics of pseudo-elastic models which represent the Mullins effect. Two established models are analyzed theoretically, their thermomechanical properties are derived, and certain critical points are…
The metabolic processes complexity is at the heart of energy conversion in living organisms and forms a huge obstacle to develop tractable thermodynamic metabolism models. By raising our analysis to a higher level of abstraction, we develop…
Backpropagation is typically presented as a symbolic procedure: a backward pass topologically distinct from inference, with non-local error signals and synchronous global clocking, features with no clear analog in physical reality. Existing…
We develop a formulation of global thermodynamics for equilibrium systems under the influence of gravity. The free energy for simple fluids is extended to include a dependence on $(T, V, N, mgL)$, where $L$ represents the vertical system…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
We introduce a data-driven method for learning the equations of motion of mechanical systems directly from position measurements, without requiring access to velocity data. This is particularly relevant in system identification tasks where…
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new…
We present a detailed study on the properties of the free energy density at the high temperature by applying the principle of maximum conformality (PMC) scale-setting method within the effective field theory. The PMC utilizes the…
In the past two decades, artificial structures known as metamaterials have been found to exhibit extraordinary material properties that enable the unprecedented manipulation of electromagnetic waves, elastic waves, molecules, and particles.…
Incorporating computational fluid dynamics in the design process of jets, spacecraft, or gas turbine engines is often challenged by the required computational resources and simulation time, which depend on the chosen physics-based…
In this PhD thesis, we explore and apply methods inspired by the free energy principle to two important areas in machine learning and neuroscience. The free energy principle is a general mathematical theory of the necessary…
How much free energy is irreversibly lost during a thermodynamic process? For deterministic protocols, lower bounds on energy dissipation arise from the thermodynamic friction associated with pushing a system out of equilibrium in finite…
New explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the…
This work is devoted to a systematic exposition of the dynamics of a rigid body, considered as a system with kinematic constraints. Having accepted the variational problem in accordance with this, we no longer need any additional postulates…
We present a new formulation of non-dissipative relativistic spin hydrodynamics that incorporates spin degrees of freedom into the divergence-type theory framework. Due to the divergence-type structure, it is straightforward to enforce…
In genuine nonequilibrium systems that undergo continuous driving, the thermodynamic forces are nonconservative, meaning they cannot be described by any free energy potential. Nonetheless, we show that the dynamics of such systems are…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
Collective effects in the level density are not well understood, and including these effects as enhancement factors to the level density does not produce sufficiently consistent predictions of observables. Therefore, collective effects are…