相关论文: Incorporating Coulomb interactions with fixed char…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
Electron transport in a quantum wire with leads is investigated with actual Coulomb interaction taken into account. The latter includes both the direct interaction of electrons with each other and their interaction via the image charges…
The interplay of topological constraints and Coulomb interactions in static and dynamic properties of charged polymers is investigated by numerical simulations and scaling arguments. In the absence of screening, the long-range interaction…
We investigate quantum transport in a hybrid system composed of two quantum dots (QDs) coupled through a pair of spatially separated Majorana zero modes (MZMs) with negligible coupling energy. We focus on nonlocal correlations mediated by…
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…
First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…
We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…
In strongly correlated electron systems the constraint which prohibits the double electron occupation at local sites can be realized by either the infinite Coulomb interaction or the correlated hopping interaction described by the Hubbard…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
We present a novel and efficient real space, semiclassical model of electric polarization with general applicability to any system in which screening plays an important role. This model includes the effects of both atomic and bond…
We develop a general formalism to investigate the effect of quenched fixed charge disorder on effective electrostatic interactions between charged surfaces in a one-component (counterion-only) Coulomb fluid. Analytical results are…
Trapped ions are among the leading candidates for quantum computing technologies. Interfacing ion qubits in separate traps and interfacing ion qubits with superconducting qubits are two of the many challenges to scale up quantum computers.…
Effects of short-range correlations on the Coulomb screening, the phonons, and the pairing interactions are examined in electron-phonon systems. First, we derive a model Hamiltonian of Coulomb interactions which includes both the long-range…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Approximation of a tensor network by approximating (e.g., factorizing) one or more of its constituent tensors can be improved by canceling the leading-order error due to the constituents' approximation. The utility of such robust…
Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and…
The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…
We perform a comprehensive study of charge excitations in a bilayer electron system in the presence of the long-range Coulomb interaction (LRC). Our major point is to derive formulae of the LRC that fully respect the bilayer lattice…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…