Related papers: Next generation extended Lagrangian first principl…

Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO) theory. Whereas BO theory stipulates that we…

An extended Wigner function formalism is introduced for describing the quantum dynamics of particles with internal degrees of freedom in the presence of spatially inhomogeneous fields. The approach is used for quantitative simulations of…

In purely non-dissipative systems, Lagrangian and Hamiltonian reduction have proven to be powerful tools for deriving physical models with exact conservation laws. We have discovered a hint that an analogous reduction method exists also for…

We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear…

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…

The Lagrangian-Hamiltonian unified formalism of R. Skinner and R. Rusk was originally stated for autonomous dynamical systems in classical mechanics. It has been generalized for non-autonomous first-order mechanical systems, as well as for…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical…

The main motivation for this work is the exploration of rotational-vibrational states corresponding to electronic excitations in a pre-Born-Oppenheimer quantum theory of molecules. These states are often embedded in the continuum of the…

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…

We formulate a finite-size particle numerical model of strongly magnetized plasmas in the drift-kinetic approximation. We use the phase space action as an alternative to previous variational formulations based on Low's Lagrangian or on a…

Classical and quantum mechanical descriptions of physical world are seamlessly abridged within the framework of Lagrangian formalism which, besides revealing the essence of nonlocally correlated dynamic evolution, helps understanding abrupt…

A variational method is used to derive a self-consistent macro-particle model for relativistic electromagnetic kinetic plasma simulations. Extending earlier work [E. G. Evstatiev and B. A. Shadwick, J. Comput. Phys., vol. 245, pp. 376-398,…

A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its…

A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…

Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic…

We have continued the development of Lagrangian, cosmological perturbation theory for the low-order correlators of the matter density field. We provide a new route to understanding how the effective field theory (EFT) of large-scale…

It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…

Approximations to the exact solutions for gravitational instability in the expanding Universe are extremely useful for understanding the evolution of large--scale structure. We report on a series of tests of Newtonian Lagrangian…

We study the nonlinear gravitational dynamics of a universe filled with a pressureless fluid and a cosmological constant $\Lambda$ in the context of Newtonian gravity, and in the relativistic post-Friedmann approach proposed in paper I [I.…