Related papers: Energy Current with Multi--body Interaction using …
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to the contradictory predictions obtained within different…
We propose an analytical method for understanding the problem of long range electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of many potentials which are involved (donor - bridge…
In this paper, we study the massive Dirac equation with the presence of the Morse potential in polar coordinate. The Dirac Hamiltonian is written as two second-order differential equations in terms of two spinor wavefunctions. Since the…
Receptor-mediated endocytosis requires that the energy of adhesion overcomes the deformation energy of the plasma membrane. The resulting driving force is balanced by dissipative forces, leading to deterministic dynamical equations. While…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
The definition of heat current operator for systems for non-pairwise additive interactions and its impact on related lattice thermal conductivity ($\kappa_{L}$) via molecular dynamics simulation (MD) are ambiguous and controversial when…
Test particles interact with a medium by means of a bimolecular reversible chemical reaction. Two species are assumed to be much more numerous so that they are distributed according fixed distributions: Maxwellians and Dirac's deltas.…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Computing analytically the $n$-point density correlations in systems of interacting particles is a long-standing problem of statistical physics, with a broad range of applications, from the interpretation of scattering experiments in simple…
Statistical mechanics is founded on the assumption that a system can reach thermal equilibrium, regardless of the starting state. Interactions between particles facilitate thermalization, but, can interacting systems always equilibrate…
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…
Energetic particle effects in magnetic confinement fusion devices are commonly studied by hybrid kinetic-fluid simulation codes whose underlying continuum evolution equations often lack the correct energy balance. While two different…
We study the nature of pressure-strain interaction at reconnection sites, detected by NASA's Magnetospheric Multiscale (MMS) Mission. We employ data from a series of published case studies, including a large-scale reconnection event at the…
High-speed disperse multiphase flows are present in numerous environmental and engineering applications with complex interactions between turbulence, shock waves, and particles. Compared to its incompressible counterpart, compressible…
Energy conserving particle-in-cell schemes are constructed for a class of reduced relativistic Vlasov--Maxwell equations of laser-plasma interaction. Discrete Poisson equation is also satisfied by the numerical solution. Specifically,…
Dislocation dynamic is a typically gradient flow problem, and most of work solves it just as ODE, which means that the interacting energy of dislocations is ignored. We take the interaction energy into account and use it to introduce new…
We consider several mathematical issues regarding models that simulate forces exerted by cells. Since the size of cells is much smaller than the size of the domain of computation, one often considers point forces, modelled by Dirac Delta…