Related papers: Exploring the properties of valence electron based…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…
Microscopic calculations based on realistic nuclear hamiltonians, while yielding accurate results for the energies of the ground and low-lying excited states of nuclei with $A \leq 12$, fail to reproduce the empirical equilibrium properties…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
We present a detailed study of the effect of different three-nucleon interaction models in p-3He elastic scattering at low energies. In particular, two models have been considered: one derived from effective field theory at…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for models based on long-range interaction. It scales differently…
We parametrize the Stillinger-Weber potential for 156 two-dimensional atomic crystals. Parameters for the Stillinger-Weber potential are obtained from the valence force field model following the analytic approach (Nanotechnology 26, 315706…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We formulate a three-dimensional semi-classical model to address triple and double ionization in three-electron atoms driven by intense infrared laser pulses. During time propagation, our model fully accounts for the Coulomb singularities,…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
The nonperturbative nature of inter-nucleon interactions is explored by varying the momentum cutoff of a two-nucleon potential. Conventional force models, which have large cutoffs, are nonperturbative because of strong short-range…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
Discussion is given of non-linear soliton behavior including coupling between electrostatic and electromagnetic potentials for non-relativistic, weakly relativistic, and fully relativistic plasmas. For plasma distribution functions that are…
In this paper we address the analytical solution of the non-resonant interaction between two identical V-type three-level atoms passing consecutively through a single-mode cavity field in the presence of intensity-dependent coupling. By…
We present a model for the structure of baryons in which the valence partons interact through a linear potential. This model can be derived from QCD in the approximation where the transverse momenta are ignored. We compare the parton…
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…