Related papers: Design of Orbital Based Molecular Dynamics Method
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
The phase diagram of the attractive Hubbard model with spatially inhomogeneous interactions is obtained using a single site dynamical mean field theory like approach. The model is characterized by three parameters: the interaction strength,…
We propose a one-channel, simple model to describe the dynamics of ultracold dipolar molecules around a F\"orster resonance. Slightly above a specific electric field, a collisional shielding can take place, suppressing the molecular losses…
In this work, we propose an effective finite-range Gogny-type interaction that can be directly used in the quantum molecular dynamics (QMD) like model. Two methods for determining the parameters of the effective interaction are discussed.…
The arm structure of the Milky Way remains somewhat of an unknown, with observational studies hindered by our location within the Galactic disc. In the work presented here we use smoothed particle hydrodynamics (SPH) and radiative transfer…
Programmable matter (PM) is a form of matter capable of dynamically altering its physical properties, such as shape or density, through programmable means. From a robotics perspective, PM can be realized as a distributed system consisting…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
Strongly interacting bosonic particles in a tight-binding periodic potential superimposed by a weak parabolic trap is a paradigm for many cold atom experiments. Here, after revisiting the single particle problem, we study interaction-bound…
High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition metal…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
Chiroptical responses in atomic systems are usually weak, as they arise from the interference between electric- and much weaker magnetic-dipole transitions. We show that atoms arranged in chiral geometries can instead exhibit a strong…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
Current robot architectures for modeling interaction behavior are not well suited to the dual task of sequencing discrete actions and incorporating information instantly. Additionally, for communication based on body motion, actions also…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
A variety of models for the membrane-mediated interaction of particles in lipid membranes, mostly well-established in theoretical physics, is reviewed from a mathematical perspective. We provide mathematically consistent formulations in a…
In this paper, we analyze the effects of contact models on contact-implicit trajectory optimization for manipulation. We consider three different approaches: (1) a contact model that is based on complementarity constraints, (2) a smooth…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…