Related papers: Design of Orbital Based Molecular Dynamics Method
Directional motion is commonly observed in various living active systems, such as bacterial colonies moving through confined environments. In these systems, the dynamics arise from the collective effects of mutual interactions between…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
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 present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We consider several variants of SU(3) partial dynamical symmetry in relation to quadrupole shapes in nuclei. Explicit construction of Hamiltonians with such property is presented in the framework of the interacting boson model (IBM),…
Two-dimensional orbital compass model is studied as an interacting itinerant electron model. A Hubbard-type tight-binding model, from which the orbital compass model is derived in the strong coupling limit, is identified. This model is…
Active matter systems typically exhibit a trade-off between structural robustness and dynamical freedom, limiting independent control over structure and motion. Here, we show that encoding interactions in a shared field overcomes this…
Manipulating and coupling molecule gears is the first step towards realizing molecular-scale mechanical machines. Here, we theoretically investigate the behavior of such gears using molecular dynamics simulations. Within a nearly rigid-body…
Observational data indicate that the Milky Way is a barred spiral galaxy. Computation facilities and availability of data from Galactic surveys stimulate the appearance of models of the Galactic structure. More efforts to build dynamical…
In this paper, we develop a multiscale hierarchy framework for objective molecular dynamics (OMD), a reduced order molecular dynamics with a certain symmetry, that connects it to the statistical kinetic equation, and the macroscopic…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the electronic orbital angular momentum is presented. It is shown how the long-range…
We introduce a new approach for the robust control of quantum dynamics of strongly interacting many-body systems. Our approach involves the design of periodic global control pulse sequences to engineer desired target Hamiltonians that are…
We introduce a matter wave interference scheme based on the quantization of orbital angular momentum in a ring trap. It operates without beam splitters, is sensitive to geometric phases induced by external gauge fields, and allows measuring…
We study the internal dynamics of bosonic atoms in an optical lattice. Within the regime in which the atomic crystal is a Mott insulator with one atom per well, the atoms behave as localized spins which interact according to some spin…
A quantum mechanical model for the systems consisting of interacting bodies is considered. The model takes into account the noncommutativity of the space and impulse operators and the correlation equations for the indeterminacy of these…
Tracing the modifications of molecules in surface chemical reactions benefits from the possibility to image their orbitals. While delocalized frontier orbitals with {\pi}-character are imaged routinely with photoemission orbital tomography,…
We present an investigation into the morphological features of the Milky Way. We use smoothed particle hydrodynamics (SPH) to simulate the interstellar medium (ISM) in the Milky Way under the effect of a number of different gravitational…
The intermolecular interaction between a water molecule and the electrons in aromatic {\pi} systems--the water-{\pi} bond--lies at the heart of many chemical processes, yet its properties remain challenging to measure experimentally and…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…