Related papers: Extended Lagrangian free energy molecular dynamics
The energy shaping method, Controlled Lagrangian, is a well-known approach to stabilize the under-actuated Euler Lagrange (EL) systems. In this approach, to construct a control rule, some nonlinear, nonhomogeneous partial differential…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…
We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or…
The semi-Lagrangian methods with the improved number of one-dimensional advections are proposed for a plasma hybrid model with kinetic ions and mass-less electrons. Two subsystems with mass, momentum, and energy conservation are obtained by…
Employing a phase space which includes the (Riemann-Liouville) fractional derivative of curves evolving on real space, we develop a restricted variational principle for Lagrangian systems yielding the so-called restricted fractional…
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…
The impact of leading collective electronic fluctuations on a free energy of a prototype 1D model for molecular systems is considered within the recently developed Fluctuating Local Field (FLF) approach. The FLF method is a non-perturbative…
A meshfree Lagrangian method for the fluctuating hydrodynamic equations (FHEs) with fluid-structure interactions is presented. Brownian motion of the particle is investigated by direct numerical simulation of the fluctuating hydrodynamic…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
The Lagrangian formulation of the scalar and spinor quantum electrodynamics (QED) in the presence of strong laser fields in a plasma medium is considered. We include the plasma influence in the free Lagrangian analogously to the "Furry…
The solution of the plasmon problem and the subsequent development of an effective field theory approach to ultrarelativistic plasmas are reviewed. The effective lagrangians that summarize collective effects in ultrarelativistic quark-gluon…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…
A fractional variational principle was derived in order to be used with lagrangians containing fractional derivatives of order 1/2. By forcing the action associated to this type of lagrangian to be stationary, a modified fractional…
A simple general theorem is used as a tool that generates nonlocal constants of motion for Lagrangian systems. We review some cases where the constants that we find are useful in the study of the systems: the homogeneous potentials of…
The extensive application of surfactants motivates comprehensive and predictive theoretical studies that improve our understanding of the behaviour of these complex systems. In this study, an expression for the elastic free-energy density…
The effective Lagrangian of electromagnetic fields at the cubic order in field strength has been considered. This generalized Lagrangian is motivated by electrodynamics on non-commutative spaces. We find the canonical and symmetrical…
Eulerian-Lagrangian models of particle-laden (multiphase) flows describe fluid flow and particle dynamics in the Eulerian and Lagrangian frameworks respectively. Regardless of whether the flow is turbulent or laminar, the particle dynamics…
In this paper, we propose Lagrangian Gaussian Processes (LGPs) for probabilistic and data-efficient learning of dynamics via discrete forced Euler-Lagrange equations. Importantly, the geometric structure of the Lagrange-d'Alembert…
We derive a many-site version of the non-Markovian time-convolutionless polaron master equation [S. Jang et al., J. Chem Phys. 129, 101104 (2008)] to describe electronic excitation dynamics in multichromophoric systems. By treating…