Related papers: Electrostatics-based finite-size correction for fi…
In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
The general formula for the interaction potential between two point electric charges which contains the lowest order corrections to the vacuum polarization is derived and investigated. Analytical derivation of this formula is based on the…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we…
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, seemingly unphysically large. In this work, we investigate the…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
We compute the full one-loop radiative corrections for charged scalar pair production $e^{+}e^{-}\to H^{+}H^{-}$ in the inert doublet model. The on-shell renormalization scheme has been used. We take into account both the weak contributions…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…
In this article we build a metric for a classical general relativistic electron model with QED corrections. We calculate the stress-energy tensor for the radiative corrections to the Coulomb potential in both the near-field and far-field…
In calculating the energy corrections to the hydrogen levels we can identify two different types of modifications of the Coulomb potential $V_{C}$, with one of them being the standard quantum electrodynamics corrections, $\delta V$,…
Nowadays, the rapid development of photovoltaic(PV) power stations requires increasingly reliable maintenance and fault diagnosis of PV modules in the field. Due to the effectiveness, convolutional neural network (CNN) has been widely used…
Atom-centered point charge model of the molecular electrostatics---a major workhorse of the atomistic biomolecular simulations---is usually parameterized by least-squares (LS) fitting of the point charge values to a reference electrostatic…
High-precision calculations of the energy levels of the superheavy elements E119 and E120+ are presented. Dominating correlation corrections beyond relativistic Hartree-Fock are included to all orders in the Coulomb interaction using the…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
X-ray absorption near-edge structure (XANES) provides element-specific insight into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains…
We analyze the problem of eliminating finite-size errors from quantum Monte Carlo (QMC) energy data. We demonstrate that both (i) adding a recently proposed [S. Chiesa et al., Phys. Rev. Lett. 97, 076404 (2006)] finite-size correction to…
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…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…