Related papers: A Correlation Method for Deriving UA Intra-Molecul…
Using Euler's equations of motion and the Hamiltonian formulation, we obtain the equations of motion of systems with internal angular momentum that are moving with respect to a given reference frame, when subjected to a torque which is…
A model potential previously developed for the ammonia molecule is treated in a single-center partial-wave approximation in analogy with a self-consistent field method developed by Moccia. The latter was used in a number of collision…
We simulate the dynamical spin structure factor (DSSF) $\mathcal{S}({q},\omega)$ of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…
Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic…
A set of moderately deformed $s-d$ shell nuclei is employed for testing the reliability of the nuclear ground state wave functions which are obtained in the context of a BCS approach and offer a simultaneous consideration of deformation and…
Predicting the change in binding free energy ($\Delta \Delta G$) is crucial for understanding and modulating protein-protein interactions, which are critical in drug design. Due to the scarcity of experimental $\Delta \Delta G$ data,…
We study the motion of two atoms trapped at distant positions in the field of a driven standing wave high-Q optical resonator. Even without any direct atom-atom interaction the atoms are coupled through their position dependent influence on…
We propose a new variational method for describing nuclear matter from nucleon-nucleon interaction. We use the unitary correlation operator method (UCOM) for central correlation to treat the short-range repulsion and further include the…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Context: Large-scale magnetic fields resulting from hydromagnetic dynamo action may differ substantially in their time dependence. Cyclic field variations, characteristic for the solar magnetic field, are often explained by an important…
Momentum dependent local-ansatz (MLA) wavefunction describes accurately electron correlations from the weak to intermediate Coulomb interaction regimes. We point out that the MLA can describe the correlations from the weak to strong Coulomb…
We present the complete phase diagram for one-dimensional binary mixtures of bosonic ultracold atomic gases in a harmonic trap. We obtain exact results with direct numerical diagonalization for small number of atoms, which permits us to…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
The formation of correlations due to collisions in an interacting nucleonic system is investigated. Results from one-time kinetic equations are compared with the Kadanoff and Baym two-time equation with collisions included in Born…