Related papers: Design of Orbital Based Molecular Dynamics Method
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We develop a framework to describe a wide class of flat-band models, with and without a translational symmetry, by using "molecular orbitals" introduced in the prior work (HATSUGAI Y. and MARUYAMA I., \textit{EPL}, \textbf{95}, (2011)…
We investigate theoretically the long-range electrostatic interactions between a ground-state homonuclear alkali-metal dimer and an excited alkali-metal atom taking into account its fine-structure. The interaction involves the combination…
We study boron, carbon, nitrogen and oxygen isotopes with a newly constructed shell-model Hamiltonian developed from monopole-based-universal interaction ($V_{MU}$). The present Hamiltonian can reproduce well the ground-state energies,…
Studying systems where many individual bodies in motion interact with one another is a complex and interesting area. Simple mechanisms that may be determined for biological, chemical, or physical reasons can lead to astonishingly complex…
We investigate the dynamics of two bosons trapped in an infinite one-dimensional optical lattice potential within the framework of the Bose-Hubbard model and derive an exact expression for the wavefunction at finite time. As initial…
We study the center-of-mass motion in systems of trapped interacting particles with space- and velocity-dependent friction and anharmonic traps. Our approach, based on a dynamical ansatz assuming a fixed density profile, allows us to obtain…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
The interplay of $sp^2$- and $sp^3$-type bonding defines silicon allotropes in two- and three-dimensional forms. A novel two-dimensional phase bearing structural resembleance to a single MoS$_2$ layer is found to possess a lower total…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
Interactions govern the flow of information and the formation of correlations in quantum systems, dictating the phases of matter found in nature and the forms of entanglement generated in the laboratory. Typical interactions decay with…
The interaction between vortex beam (VB) and molecule has drawn much attention in recent years, but the lack of theoretical method somehow limits its further analysis, especially when the molecular rotational degree of freedom is involved…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
We model fission at barrier-top energies in a simplified model space that permits comparison of different components of the residual nucleon-nucleon interaction. The model space is built on particle-hole excitations of reference…
Understanding multibody interactions between colloidal particles out of equilibrium has a profound impact on dynamical processes such as colloidal self assembly. However, traditional colloidal interactions are effectively quasi-static on…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
This paper introduces a novel compliant mechanism combining lightweight and energy dissipation for aerial physical interaction. Weighting 400~g at take-off, the mechanism is actuated in the forward body direction, enabling precise position…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…