Related papers: Electrostatics-based finite-size correction for fi…
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
In this paper, we introduce a superconvergent approximation method that employs radial basis functions (RBFs) in the numerical solution of conservation laws. The use of RBFs for interpolation and approximation is a well developed area of…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
The state of art of charge-conserving electromagnetic finite element particle-in-cell has grown by leaps and bounds in the past few years. These advances have primarily been achieved for leap-frog time stepping schemes for Maxwell solvers,…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
By performing an analysis in moment space using high statistics DIS world data, we extract the values of both the QCD parameter $\Lambda^{(4)}_{\bar{MS}}$ up to NLO and of the power corrections to the proton structure function, $F_2$. At…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct positions of the centroid of excess charge in positively charged simple metal clusters with different $r_s$ values…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical…
Based on macroscopic quantum electrodynamics in linearly and causally responding media, we study the local-field corrected van der Waals potentials and forces for unpolarized ground-state atoms placed within a magnetoelectric medium of…
Canonically, the quantum electrodynamic radiative corrections in bound systems have been evaluated in photon energy regularization, i. e. using a noncovariant overlapping parameter that separates the high-energy relativistic scales of the…
The photographs captured by digital cameras usually suffer from over or under exposure problems. For image exposure enhancement, the tasks of Single-Exposure Correction (SEC) and Multi-Exposure Fusion (MEF) are widely studied in the image…