Related papers: Second generation wave-function thermostat for ab-…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
The problem of thermal ignition in a homogeneous gas is revisited from a molecular dynamics perspective. A two-dimensional model is adopted, which assumes reactive disks of type A and B in a fixed area that react to form type C products if…
The novel proposal to invoke the split of the Ricci scalar into bulk and boundary terms in the gravitational action, opens up a new avenue of investigation into stellar dynamics. The Lagrangian contains functional forms of the bulk term…
We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of…
We study new Legendre transforms in classical mechanics and investigate some of their general properties. The behaviour of the new functions is analyzed under coordinate transformations.When invariance under different kinds of…
Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. High-fidelity modeling of these systems can be achieved with density functional theory molecular dynamics in…
Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics like work, heat and entropy production to the level of individual trajectories of well-defined…
Non-isothermal particles suspended in a fluid lead to complex interactions -- the particles respond to changes in the fluid flow, which in turn is modified by their temperature anomaly. Here, we perform a novel proof-of-concept numerical…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
Stochastic thermostats based on the Langevin equation, in which a system is coupled to an external heat bath, are popular methods for temperature control in molecular dynamics simulations due to their ergodicity and their ease of…
This paper proposes a theory that bridges classical analytical mechanics and nonequilibrium thermodynamics. Its intent is to derive the evolution equations of a system from a stationarity principle for a suitably augmented Lagrangian…
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…
For propagation of surface shallow-water waves on irrotational flows, we derive a new two-component system. The system is obtained by a variational approach in the Lagrangian formalism. The system has a non-canonical Hamiltonian…
A thermostat of the Nose-Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative…
Non-standard Lagrangians do not display any discernible energy-like terms, yet they give the same equations of motion as standard Lagrangians, which have easily identifiable energy-like terms. A new method to derive non-standard Lagrangians…
Novel structure for relativistic hydrodynamics of classic plasmas is derived following the microscopic dynamics of charged particles. The derivation is started from the microscopic definition of concentration. Obviously, the concentration…
A variational principle for two-fluid mixtures is proposed. The Lagrangian is constructed as the difference between the kinetic energy of the mixture and a thermodynamic potential conjugated to the internal energy with respect to the…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining \textit{ab initio} quantum chemistry and molecular…
Quantum simulations with ultracold atoms typically create atomic wavefunctions with structures at optical length scales, where direct imaging suffers from the diffraction limit. In analogy to advances in optical microscopy for biological…