Related papers: Electrostatic interactions in atomistic and machin…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
In this paper we study the realization of lattice models in mixtures of atomic and dipolar molecular quantum gases. We consider a situation where polar molecules form a self-assembled dipolar lattice, in which atoms or molecules of a second…
Synthetic active matter systems, such as active colloids, often have complex interactions, which can be of hydrodynamic, chemical or electrostatic origin and cannot be computed from first principles. Here, we use Stochastic Force Inference…
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids,…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
Barium titanate (BTO) is a representative perovskite oxide that undergoes three first-order ferroelectric phase transitions related to exceptional functional properties. In this work, we develop two atomic cluster expansion (ACE) models for…
Accurately predicting the Curie temperature ($T_c$) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below experimental values. In this work, we investigate the origin of…
We study a dilute and ultracold Bose gas of interacting atoms by using an effective field theory which takes account finite-range effects of the inter-atomic potential. Within the formalism of functional integration from the grand canonical…
The interplay of magnetic fields and interacting particles can lead to exotic phases of matter exhibiting topological order and high degrees of spatial entanglement. While these phases were discovered in a solid-state setting, recent…
We study the dynamics of the three-dimensional polaron - a quantum particle coupled to bosonic fields - in the quasi-classical regime. In this case the fields are very intense and the corresponding degrees of freedom can be treated…
In this work, we introduce Phi-Module, a universal plugin module that enforces Poisson's equation within the message-passing framework to learn electrostatic interactions in a self-supervised manner. Specifically, each atom-wise…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely…
Electrostatic forces between small groups of colloidal particles are measured using blinking optical tweezers. When the electrostatic screening length is significantly larger than the particle radius, forces are found to be non-pairwise…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
We introduce a theoretical scheme for the analog quantum simulation of long-range XYZ models using current trapped-ion technology. In order to achieve fully-tunable Heisenberg-type interactions, our proposal requires a state-dependent…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
We briefly review some equilibrium and nonequilibrium properties of systems with long-range interactions. Such systems, which are characterized by a potential that weakly decays at large distances, have striking properties at equilibrium,…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…