Related papers: Extended Lagrangian free energy molecular dynamics
In our previous article Phys. Rev. Lett. 127 (2021) 271601, we announced a novel 'democratic' Lagrangian formulation of general nonlinear electrodynamics in four dimensions that features electric and magnetic potentials on equal footing.…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
Along the development of free-electron laser operating at the wavelength of X-ray, the importance of investigation on the radiation has increased. A theoretical simulation is an essential tool for studying existing and proposed experiments.…
A simple mathematical procedure is introduced which allows redefining in an exact way divergent integrals and limits that appear in the basic equations of classical electrodynamics with point charges. In this way all divergences are at once…
An effective Lagrangian term for the electron magnetic moment, and more generally electromagnetic form factors, is calculated by considering the background field method. Two Fierz transformations are performed for a one-photon exchange…
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
A new fully kinetic system is proposed for modeling collisionless magnetic reconnection. The formulation relies on fundamental principles in Lagrangian dynamics, in which the inertia of the electron mean flow is neglected in the expression…
The loop expansion is applied to a chiral effective hadronic lagrangian; with the techniques of Infrared Regularization, it is possible to separate out the short-range contributions and to write them as local products of fields that are…
We address the problem to infer physical material parameters and boundary conditions from the observed motion of a homogeneous deformable object via the solution of an inverse problem. Parameters are estimated from potentially unreliable…
The effective Lagrangian of a test particle, interacting with an ideal gas, is calculated with in the closed time path formalism in the one-loop and the leading order of the particle trajectory. The expansion in the time derivative is…
We use the lagrangian approach to derive the free energy of a O(2N) model with $\theta$-deformed target space at finite temperature.
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
We argue that calculations in QED at finite temperature are more conveniently carried out in the Coulomb gauge, in which only the physical photon degrees of freedom play a rol and are thermalized. We derive the photon propagator in this…
The Eulerian-Lagrangian approach based on Large-Eddy Simulation (LES) is one of the most promising and viable numerical tools to study turbulent dispersed flows when the computational cost of Direct Numerical Simulation (DNS) becomes too…
In this paper we present a Lagrangian method that allows the physical degree of freedom count for any Lagrangian system without having to perform neither Dirac nor covariant canonical analyses. The essence of our method is to establish a…
We propose a new approach in Lagrangian formalism for studying the fluid dynamics on noncommutative space. Starting with the Poisson bracket for single particle, a map from canonical Lagrangian variables to Eulerian variables is constructed…