Related papers: Design of Orbital Based Molecular Dynamics Method
We consider a simple model of lossless interaction between a two-level single atom and a standing-wave single-mode laser field which creates a one-dimensional optical lattice. Internal dynamics of the atom is governed by the laser field…
We review the basic physics of repulsively bound atom pairs in an optical lattice, which were recently observed in the laboratory, including the theory and the experimental implementation. We also briefly discuss related many-body numerical…
We show how bond order emerges due to light mediated synthetic interactions in ultracold atoms in optical lattices in an optical cavity. This is a consequence of the competition between both short- and long-range interactions designed by…
The classical model that describes the motion of an atom in a magnetic trap is solved in order to investigate the relationship between the failure of the usual adiabatic approximation assumption and the physical parameters of the trap. This…
A new trap for atoms and small particles based on the interaction between an atom and the field of counter-propagating light pulses that are partially superposed in time has been proposed. A substantial difference from the known analogs…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Engineering atom-atom interactions is essential both for controlling novel phases of matter and for efficient preparation of many-body entangled states, which are key resources in quantum communication, computation, and metrology. In this…
In this paper, a new parametrization of the relative motion between two satellites orbiting a central body is presented. The parametrization is based on the nodal elements: a set of angles describing the orbit geometry with respect to the…
To model the morphogenesis of rod-shaped bacterial micro-colony, several individual-based models have been proposed in the biophysical literature. When studying the shape of micro-colonies, most models present interaction forces such as…
A theoretical approach was developed for an exact numerical description of a pair of ultracold atoms interacting via a central potential that are trapped in a three-dimensional optical lattice. The coupling of center-of-mass and…
We present a platform for the simulation of quantum magnetism with full control of interactions between pairs of spins at arbitrary distances in one- and two-dimensional lattices. In our scheme, two internal atomic states represent a…
We theoretically investigate the properties of two interacting ultracold highly magnetic atoms trapped in a one-dimensional harmonic potential. The atoms interact via an anisotropic long-range dipole-dipole interaction, which in one…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
Biomolecular interactions underpin almost all biological processes, and their rational design is central to programming new biological functions. Generative AI models have emerged as powerful tools for molecular design, yet most remain…
We provide an accurate calculation of the energy spectrum of three atoms interacting through a contact force in a one-dimensional harmonic trap, considering both spinful fermions and spinless bosons. We use fermionic energies as a benchmark…