相关论文: Electrostatic interactions in atomistic and machin…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…

With the recent production of polar molecules in the quantum regime, long-range dipolar interactions are expected to facilitate the understanding of strongly interacting many-body quantum systems and to realize lattice spin models for…

We present a study of the effects of the tensor-isospin term of the effective interaction in Hartree-Fock and Random Phase Approximation calculations. We used finite-range forces of Gogny type, and we added to them a tensor-isospin term…

We present a theory of effective electrostatic interactions in polydisperse suspensions of charged macroions, generalizing to mixtures a theory previously developed for monodisperse suspensions. Combining linear response theory with a…

Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…

Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…

Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…

We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…

We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…

An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…

The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…

We calculate the electrostatic potential of a periodic lattice of arbitrary extended charges by using the Cartesian multipole formalism. This method allows the separation of the long-range potential from the contact potential (potential on…

Non-linearity and finite signal propagation speeds are omnipresent in nature, technologies, and real-world problems, where efficient ways of describing and predicting the effects of these elements are in high demand. Advances in engineering…

Insights into complex phenomena in quantum matter can be gained from simulation experiments with ultracold atoms, especially in cases where theoretical characterization is challenging. However these experiments are mostly limited to…

The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…

In this paper we study the electrostatic properties of `Janus' spheres with unequal charge densities on both hemispheres. We introduce a method to compare primitive-model Monte Carlo simulations of the ionic double layer with predictions of…

The interaction of an electron with a local static charge distribution (e.g., an atom or molecule) is dominated at large distances by the radial 1/r Coulomb potential. The second order effect comes from the non-central electric dipole…

We propose a platform for observing and controlling the interactions between atomic ions and a quantum gas of polar molecules in the ultracold regime. This approach is based on the combination of several recently developed methods in two…

A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…