相关论文: Charge-optimized many-body interaction potential f…
The properties of a system of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion are investigated. In the mean-field approximation without Coulomb interaction, the system…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\Sigma^+$)$ \to ^6$Li$_2(^1\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
A nonlinear description of the interaction of charged particles penetrating a solid has become of basic importance in the interpretation of a variety of physical phenomena. Here we develop a many-body theoretical approach to the quadratic…
We show that for ultra-cold neutral bosonic atoms held in a three-dimensional periodic potential or optical lattice, a Hubbard model with dominant, attractive three-body interactions can be generated. In fact, we derive that the effect of…
Atomic and molecular layer deposition (ALD/MLD) coatings are promising solutions for preventing dendrite formation in aqueous and non-aqueous Li/Na/Zn metal batteries. Notably, alumina and alucone coatings have emerged as highly effective…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
Several powerful techniques exist to detect topologically protected surface states of weakly-interacting electronic systems. In contrast, surface modes of strongly interacting systems which do not carry electric charge are much harder to…
The majority of quantum simulators treat simplified one-band strongly correlated models, whereas multiple bands are needed to describe materials with intermediate correlation. We investigate the sensitivity of multiband quantum simulators…
Atomic layer deposition (ALD) is a key technique for the continued scaling of semiconductor devices, which increasingly relies on reproducible and scalable processes for interface manipulation of 3D structured surfaces on the atomic scale.…
Ultracold alkaline-earth atoms have now been widely explored for precision measurements and quantum simulation. Because of its unique atomic structure, alkaline earth atoms possess great advantages for quantum simulation and studying…
Ultracold atoms are an ideal platform to study strongly correlated phases of matter in and out of equilibrium. Much of the experimental progress in this field crucially relies on the control of the contact interaction between two atoms.…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We introduce a fast mesh-based method for computing N-body interactions that is both scalable and accurate. The method is founded on a particle-particle--particle-mesh P3M approach, which decomposes a potential into rapidly decaying…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
$\Lambda N $ potentials recovered through the application of $s$-wave inverse scattering on theoretical data are demonstrated on the $\Lambda NN $ three-body problem. The spin-dependent Malfliet-Tjon I/III potential, with benchmark…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…