Related papers: Atomic forces from Dirac-Kohn-Sham equations: Impl…
We compute the structure functions F2 and FL in the ACOT scheme for heavy quark production. We use the complete ACOT results to NLO, and make use of the MSbar massless results at NNLO and N3LO to estimate the higher order mass-dependent…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
A novel stearic acid (SA)/3-aminopropyltrethoxysilane (APS) composite structure was fabricated using the combined method of the Langmuir-Blodgett technique and self-assembly monolayer (SAM) technique. Its frictional, adhesive properties and…
We investigate two distinct sources of uncertainty in low-energy nuclear physics calculations and develop ways to account for them. Harmonic oscillator basis expansions are widely used in ab-initio nuclear structure calculations. Finite…
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The mechanical action of light on atoms is nowadays a tool used ubiquitously in cold atom physics. In the semiclassical regime where the atomic motion is treated classically, the computation of the mean force acting on a two-level atom…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
Foreman and Lomer proposed in 1957 a method of estimating the harmonic forces between parallel planes of atoms of primitive cubic crystals by Fourier transforming the squared frequencies of phonons propagating along principal directions. A…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
By assuming the existence of a pseudopotential smooth enough to do Hartree-Fock variations and good enough to describe nuclear structure, we construct mass formulae that rely on general scaling arguments and on a schematic reading of shell…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
The Abrahamn Lorentz radiation reaction force term, with da/dt, derived in text books is shown to be incomplete. We show that, with the addition of a term, the classical radiation reaction force can be generalized to the relativistic force…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
A unified approach to the calculation of dispersive forces on ground-state bodies and atoms is given. It is based on the ground-state Lorentz force density acting on the charge and current densities attributed to the polarization and…