[PDF] Top 20 Linear scaling density functional theory using the projector augmented wave method
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Linear scaling density functional theory using the projector augmented wave method
... All these advantages imply that PAW should be ideal for tackling the significant challenges of theoretical simulation of large-scale models of nanostructured materials. The ability to rigorously predict and explain ... See full document
17
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach
... by using all electrons full potential linear augmented plane wave (FP-LAPW) method to resolve Kohn sham DFT equation within the support of the WEIN2K code ...By using the local ... See full document
17
Band structure interpolation using optimized local orbitals from linear scaling density functional theory
... Bloch wave vectors [1–4] have received significant attention over the last 15 ...within density functional theory (DFT) but also many-body perturbation theory within both the GW ... See full document
11
The potential of imogolite nanotubes as (co )photocatalysts : a linear scaling density functional theory study
... by using a minimal (fixed) atomic-basis set [103, 105, 107, 111], exploiting symmetry [108], or relying on the transferability of TB-DFT parameterizations for analogous systems [104, 109], best practice for ... See full document
19
Simulation of electron energy loss spectra of nanomaterials with linear scaling density functional theory
... The oxygen K edge energy loss spectrum for a bridging surface oxygen atom for the pristine slab was computed and is shown is figure 7. In all cases, a whole core hole in the oxygen 1s orbital was used. One of the most ... See full document
12
Simulations of nanocrystals under pressure : combining electronic enthalpy and linear scaling density functional theory
... a linear-scaling density-functional theory code of an electronic en- thalpy method, which has been found to be natural and efficient for the ab initio calculation of finite ... See full document
12
Linear scaling time dependent density functional theory beyond the Tamm Dancoff approximation : obtaining efficiency and accuracy with in situ optimised local orbitals
... presented here is to be seen for demonstration purposes only, given that the Qy transition retains a relatively localised character and a fully quantum mechanical treatment of such a large region of the solvent ... See full document
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Electrostatic interactions in finite systems treated with periodic boundary conditions : application to linear scaling density functional theory
... within Density Functional Theory (DFT), with particular emphasis on linear-scaling (LS) ...of using Fourier transforms to compute the Hartree ... See full document
19
Linear scaling density functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra
... and the set of funtions {φ α } simultaneously. E DC [n] is a double-ounting term written in terms of the eletron density n( r ) = ρ( r , r ) , whih subtrats o density-density interations aounted for ... See full document
23
DOS and band structures calculations of transition metals (W and Nb) using FP-LAPW method
... Density functional electronic band calcula- tions were carried out for W and Nb, using full potential linearized augmented plane wave method (FP-LAPW) as implemented in the ... See full document
5
First-Principles Investigation of Density of States and Electron Density in Wurtzite In0.5Ga0.5 N Alloys with GGA-PBEsol Method
... The first approachis to predict the main electronic properties of GaN, InN andIn 0.5 Ga 0.5 N; theoretical calculations have been carriedout in WZ phase. Here we use the wien2k [7] code, which works on DFT [8,9] and also ... See full document
5
Linear scaling time dependent density functional theory in the linear response formalism
... time-dependent density-functional theory (TDDFT) in the lin- ear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and ...The method ... See full document
33
Calculating optical absorption spectra for large systems using linear scaling density functional theory
... atoms. However, for applications considered here, no- tably the calculation of optical absorption spectra, often only lower energy bound states are required, as many of the interesting features in optical spectra are ... See full document
13
Syntheses, Geometrical and Electronic Structure of Alkyladamantanes and Their Thermodynamic Characteristic According to the Density Functional Theory
... B3LYP method is a combination of the Hartree– Fock method and the density functional theory using Becke’s three-parameter (B3) gradient-corrected functional series [15] ... See full document
6
Assessment of density functional theory for iron(II) molecules across the spin crossover transition
... energy functional, DMC is based on a stochastic sampling of the many-electron wave-function, thus treating electronic correlation in a truly many-electron ...the method is not available, we believe ... See full document
13
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102. Falah A-H. Mutlak | Ali T. Mohi | Tariq J. Alwan
... by Density functional theory DFT methods [7].Density functional theory (DFT) is nowadays one of the most popular methods for ground state electronic structure calculations in ... See full document
10
Article Quantifying the Performance of P Type Transparent Conducting Oxides by Experimental Methods
... The method analyses the position of the interference maxima, minima, as well as their envelope in measured transmission data, and can be employed if a homogeneous, smooth, thin film is considered ...This ... See full document
14
Electronic Structure of Copper Antimony Using Compton Scattering Technique Sameen Fadel Mohammed | Mohamad AbdulKareem Ahmed | Abdulhadi Mirdan Ghaleb
... Compton scattering, which is an inelastic scattering of X-rays from electrons at large energy and momentum transfer, is a unique probe to study the ground-state electron momentum densities [8]. This technique is ... See full document
7
Effect of spin-orbit interaction on the band structures of d-band metals
... We present here the electronic structure calculations of d -band metals like W and Cr using a self- consistent, full-potential linearized augmented plane wave (FP-LAPW) method. We performed a ... See full document
7
Theory of molecular scale transport in graphene nanojunctions
... optimized vertical (z) distance and are electronically decoupled, except via the transport path through the buckyball(s) from the top to the lower sheet. The structure is assigned periodic boundary conditions in the x ... See full document
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