Related papers: First principles molecular dynamics without self-c…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
In this paper, we derive first-order Pontryagin optimality conditions for risk-averse stochastic optimal control problems subject to final time inequality constraints, and whose costs are general, possibly non-smooth finite coherent risk…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Optimal control of molecular dynamics is commonly expressed from a quantum mechanical perspective. However, in most contexts the preponderance of molecular dynamics studies utilize classical mechanical models. This paper treats laser-driven…
In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for…
A new theory for the dynamics of the magnetic particles and their magnetic moments in ferrofluids is developed. Based on a generalized Lagrangian formulation for the equations of motion of the colloidal particle, we introduce its…
We present a first-principles formalism for studying dynamical heterogeneities in glass forming liquids. Based on the Non-Equilibrium Self-Consistent Generalized Langevin Equation theory, we were able to describe the time-dependent local…
We demonstrate that the quantum dynamics of a many-body Fermi-Bose system can be simulated using a Gaussian phase-space representation method. In particular, we consider the application of the mixed fermion-boson model to ultracold quantum…
Although the post-Newtonian Lagrangian formalism is widely used in relativistic dynamical and statistical studies of test bodies moving around arbitrary mass distributions, the corresponding general Hamiltonian formalism is still relatively…
We show that mean field optimal controls satisfy a first order optimality condition (at a.e. time) without any a priori requirement on their spatial regularity. This principle is obtained by a careful limit procedure of the Pontryagin…
Mixed quantum-classical models have been proposed in several contexts to overcome the computational challenges of fully quantum approaches. However, current models typically suffer from long-standing consistency issues, and, in some cases,…
The origins of thermodynamics from the microscopic properties of matter have not been satisfactorily accounted for. This work presents a formulation that connects Lagrangian mechanics to thermodynamics. By using such a formulation and…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
A broad class of optimization problems can be cast in composite form, that is, considering the minimization of the composition of a lower semicontinuous function with a differentiable mapping. This paper investigates the versatile template…
Flow matching trains a neural velocity field by regression against a target velocity associated with a prescribed probability path connecting a simple initial distribution to the data distribution. A central design choice is the path…
This paper proposes a projection-free primal-dual dynamics for the nonsmooth composite optimization problems with equality and inequality constraints. To deal with optimization constraints, this paper departs from the use of gradient…
Open effective field theories provide a systematic framework for describing physical systems interacting with an environment whose microscopic details are unknown, unobservable, or uncalculable. A basic step in constructing any effective…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…