Related papers: Electrostatics-based finite-size correction for fi…
First correction to the high-energy asymptotics of the total $e^+e^-$ photoproduction cross section in the electric field of a heavy atom is obtained with the exact account of this field. The consideration is based on the use of the…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Continuum states of the Dirac equation are calculated numerically for the electrostatic field generated by the charge distribution of an atomic nucleus. The behavior of the wave functions of an incoming electron with a given asymptotic…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
Inexpensive machine learning potentials are increasingly being used to speed up structural optimization and molecular dynamics simulations of materials by iteratively predicting and applying interatomic forces. In these settings, it is…
Atomic vibrations play a critical role in phonon-assisted electron transitions at defects in solids. However, accurate phonon calculations in defect systems are often hindered by the high computational cost of large-supercell…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
This dissertation addresses a topic that I have worked on over the past decade: the automation of next-to-leading order electroweak corrections in the Standard Model of particle physics. After introducing the basic concepts and techniques…
In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…
For several configurations of charges in the presence of conductors, the method of images permits us to obtain some observables associated with such a configuration by replacing the conductors with some image charges. However, simple…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
To solve high-dimensional parameter-dependent partial differential equations (pPDEs), a neural network architecture is presented. It is constructed to map parameters of the model data to corresponding finite element solutions. To improve…
The relativistic corrections for the Dirac-Coulomb system are derived through the method of non-relativistic expansion. By expanding the large and small components of the Dirac wave function and the energy eigenvalues in terms of the square…
We review in some detail the QCD corrections to the measurement of the forward-backward charge asymmetry of heavy quarks in the $\mathrm{e^+e^-\rightarrow Q\overline{Q}(g)}$ process at the Z pole. We show that the size of these corrections…
We demonstrate that the corrections to the classical Kelvin image theory due to finite electron screening length $\lambda$, recently discussed by Roulet and Saint Jean, Am. J. Phys. 68(4) 319, is amenable to an exact closed form solution in…
We introduce a new theoretical framework based on Feynman diagrams to compute phase shifts in matter wave interferometry. The method allows for analytic computation of higher order quantum corrections, beyond the traditional semi-classical…