相关论文: Determination of Forces from a Potential in Molecu…

A new mechanism is described, analyzed and visualized, for the dissipation of suprathermal rotation energy of molecules in magnetic fields, a necessary condition for their alignment. It relies upon the Lorentz force perturbing the motion of…

We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…

A new formulation of electromagnetism based on linear differential commutator brackets is developed. Maxwell equations are derived, using these commutator brackets, from the vector potential $\vec{A}$, the scalar potential $\phi$ and the…

We consider the forces acting on electrons in magnetic field including the constraints and a condition arising from quantum mechanics. The force is calculated as the electron mass, $m_e$, multiplied by the total time-derivative of the…

In continuum mechanics, the equations of motion for mixtures are derived through the use of Hamilton's extended principle which regards the mixture as a collection of distinct continua. The internal energy is assumed to be a function of…

Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…

Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…

We study dynamics of a probe molecule, driven by an external constant force in a liquid monolayer on top of solid surface. In terms of a microscopic, mean-field-type approach, we calculate the terminal velocity of the probe molecule. This…

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…

The principles of creation of the mechanics of structured particles in the frame of the Newton's laws are considered. The explanation how this mechanics leads to the account of dissipative forces is offered. Why the motions of the system…

In a brief but brilliant derivation that can be found in Maxwell's Treatise and traced back to his 1861 and 1865 papers, he derives the force on a moving electric charge subject to electromagnetic fields from his mathematical expression of…

The purpose of the dynamics of moving systems is to search for the mathematical model that describes the link between the resultant applied force, that is the cause, and the speed of system that is the effect. This mathematical link…

The fundamental principle of quantum mechanics is that the probabilities of physical outcomes are obtained from the intermediate states and processes of the interacting particles, considered as happening concurrently. When the interaction…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

We discuss the dynamics of a charged nonrelativistic particle in electromagnetic field of a rotating magnetized celestial body. The equations of motion of the particle are obtained and some particular solutions are found. Effective…

For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force…

The dynamical equations for particles in the Parrinello-Rahman Molecular Dynamics were compared with the Newton's Second Law. The discrepancy is due to using the in-complete particles' kinetic energy in the Lagrangian.

Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…

We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional…