相关论文: Beyond Born-Mayer: Improved models for short-range…

The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…

In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…

For the linearized setting of the dynamics of complex bodies we construct variational integrators and prove their convergence by making use of BV estimates on the rate fields. We allow for peculiar substructural inertia and internal…

We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…

I discuss theories that describe fully nonlinear physics, while being practically linear (PL), in that they require solving only linear differential equations. These theories may be interesting in themselves as manageable nonlinear…

We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…

In this work we discuss the properties of a modified Born-Infeld electrodynamics in the framework of very special relativity (VSR). This proposal allows us to study VSR mass effects in a gauge-invariant context of nonlinear electrodynamics.…

To attach and detach permanent magnets with an operation force smaller than their attractive force, Internally-Balanced Magnetic Unit (IB Magnet) has been developed. The unit utilizes a nonlinear spring with an inverse characteristic of…

We use the framework of sample space reducing processes (SSR) as an alternative to Boltzmann equation based approaches, to derive the energy and velocity distribution functions of an inelastic gas in a box as an example for a dissipative,…

We derive analytic expressions for the wavefunctions and energy levels in the semiclassical approximation for perturbed integrable systems. We find that some eigenstates of such systems are substantially different from any of the…

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 develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…

Using one-range addition theorems for noninteger n Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials with noninteger indices obtained by the author with the help of complete orthonormal sets of exponential type…

We consider a system of fermions with local interactions on a lattice (Hubbard model) and apply a novel extension of the Laplace's method (saddle-point approximation) for evaluating the corresponding partition function. There, we introduce…

Determining the Fourier representation of various molecular interactions is important for constructing density-based field theories from a microscopic point of view, enabling a multiscale bridge between microscopic and mesoscopic…

In this work we derive and analyze coarse-grained descriptions of self-propelled particles with selective attraction-repulsion interaction, where individuals may respond differently to their neighbours depending on their relative state of…

Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is…

Inverse methods of statistical mechanics are becoming productive tools in the design of materials with specific microstructures or properties. While initial studies have focused on solid-state design targets (e.g, assembly of colloidal…

For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…

We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed…