Approximations local plane waves

The LCAO total energy was evaluated using the variational expression (Eq. 7) with n obtained from a potential generated using superposition of carbon sp atomic charges. This and the fact that only 12 basis functions per atom were used account for the slight difference in the cohesive energy between the two calculations. We note that because of the localized nature of the carbon bond in diamond approximately 250 plane waves per atom were used for the plane wave basis. 

Density-functional theory has its conceptual roots in the Thomas-Fermi model of a uniform electron gas [325,326] and the Slater local exchange approximation [327]. A formalistic proof for the correctness of the Thomas-Fermi model was provided by Hohenberg-Kohn theorems, [328]. DFT has been very popular for calculations in sohd-state physics since the 1970s. In many cases DFT with the local-density approximation and plane waves as basis functions gives quite satisfactory results, for sohd-state calculations, in comparison to experimental data at relatively low computational costs when compared to other ways of solving the quantum-mechanical many-body problem. 

The transmission coefficient T is found by using the local plane-wave description of a ray. We regard the local plane wave as part of an infinite plane-wave incident on a planar interface between unbounded media, whose refractive indices coincide with the core and cladding indices and of the waveguide, as shown in Fig. l-3(b). For the step interface, Tis identical to the Fresnel transmission coefficient for plane-wave reflection at a planar dielectric interface [6]. In the weak-guidance approximation, when s n, the transmission coefficient is independent of polarization, and is derived in Section 35-6. From Eq. (35-20) we have [7]... 

The refracting-ray transmission coefficient for skew rays on graded-profile fibers is given by Eq. (7-6) within the local plane-wave approximation, except that 0, = njl — a, where a is the angle between the incident, reflected or transmitted rays and the normal at the interface. We deduce from Eqs. (2-14), (2-16) and (2-17) that... 

We consider weakly-guiding fibers whose profiles decrease monotonically from a maximum index on the axis to the uniform cladding index at the interface. Within the local plane-wave approximation, the transmission coefficient for tunneling rays is given by Eq. (35-45) as [5,12,13]... 

The transmission coefficient for tunneling rays on a weakly guiding, step-profile fiber with core and cladding indices and is derived in Section 35-12 within the local plane-wave approximation. Thus Eq. (35-46a) gives [9,14]... 

Hamada, N. and Ohnishi, S. (1986) Self-interaction correction to the local-density approximation in the calculation of the energy band gaps of semiconductors based on the full-potential linearized augmented-plane-wave method, Phys. Rev., B34,9042-9044. 

The wave functions are expended in a plane wave basis set, and the effective potential of ions is described by ultrasoft pseudo potential. The generalized gradient approximation (GGA)-PW91, and local gradient-corrected exchange-correlation functional (LDA)-CAPZ are used for the exchange-correlation functional. 

Approximate linear dependence of AO-based sets is always a numerical problem, especially in 3D extended systems. Slater functions are no exceptions. We studied and recommended the use of mixed Slater/plane-wave (AO-PW) basis sets [15]. It offers a good compromise of local accuracy (nuclear cusps can be correctly described), global flexibility (nodes in /ik) outside primitive unit cell can be correct) and reduced PW expansion lengths. It seems also beneficial for GW calculations that need low-lying excited bands (not available with AO bases), yet limited numbers of PWs. Computationally the AOs and PWs mix perfectly mixed AO-PW matrix elements are even easier to calculate than those involving AO-AO combinations. 

In the remainder of this section, we give a brief overview of some of the functionals that are most widely used in plane-wave DFT calculations by examining each of the different approaches identified in Fig. 10.2 in turn. The simplest approximation to the true Kohn-Sham functional is the local density approximation (LDA). In the LDA, the local exchange-correlation potential in the Kohn-Sham equations [Eq. (1.5)] is defined as the exchange potential for the spatially uniform electron gas with the same density as the local electron density ... 

The local density approximation (LDA) and GGA within a plane-wave pseudopotential method was used in Ishibashi and Kohyama (2000) while DFT within the linearized augmented plane wave (LAPW) approach was employed in Sing et al. (2003b). 

In order to calculate the band structure and the density of states (DOS) of periodic unit cells of a-rhombohedral boron (Fig. la) and of boron nanotubes (Fig. 3a), we applied the VASP package [27], an ab initio density functional code, using plane-waves basis sets and ultrasoft pseudopotentials. The electron-electron interaction was treated within the local density approximation (LDA) with the Geperley-Alder exchange-correlation functional [28]. The kinetic-energy cutoff used for the plane-wave expansion of... 

We see from Fig. 2.5 that the Gaussian wave packet has its intensity, F 2, centred on x0 with a half width, W, whereas (k) 2 is centred on k0 with a half width, 1/W. Thus the wave packet, which is centred on x0 with a spread Ax — W, is a linear superposition of plane waves whose wave vectors are centred on k0 with a spread, A = jW. But from eqn (2.8), p = Hk. Therefore, this wave packet can be thought of as representing a particle that is located approximately within Ax = W of x0 with a momentum within Ap = h/W of po = hk0. If we try to localize the wave packet by decreasing W, we increase the spread in momentum about p0. Similarly, if we try to characterize the particle with a definite momentum by decreasing 1/W, we increase the uncertainty in position. 

The bandstructure of fee aluminium is shown in Fig. 5.9 along the directions and TL respectively. It was computed by solving the Schrodinger equation selfconsistently within the local density approximation (LDA). We see that aluminium is indeed a NFE metal in that only small energy gaps have opened up at the Brillouin zone boundary. We may, therefore, look for an approximate solution to the Schrodinger equation that comprises the linear combination of only a few plane waves, the so-called NFE approximation. 

Plane-wave GGA density-functional calculations [58] and similar computational conditions as used in the study by Koudriachova et al. [136], in the present work a kinetic energy cutoff of 380 eV and a k-point spacing of 0.06 A-1. c From ref. [137], where a modification of the 6-31G basis set was used. d For studies of pure anatase employing local density approximation (LDA) DFT calculations, see e.g. ref. [138]. 

At this stage, the formalism can be implemented in a computer program. The applications described below [15-21] rely on the expansion of the electronic wavefunctions in terms of a large number of plane waves, as well as on the replacement of nuclear bare potentials by accurate norm-conserving pseudopotentials. The Local Density Approximation was used, with the Ceperley and Alder data for the exchange-correlation energy of the homogeneous electron gas. 

There are two extreme views in modeling zeolitic catalysts. One is based on the observation that the catalytic activity is intimately related to the local properties of the zeolite s active sites and therefore requires a relatively small molecular model, including just a few atoms of the zeolite framework, in direct contact with the substrate molecule, i.e. a molecular cluster is sufficient to describe the essential features of reactivity. The other, opposing view emphasizes that zeolites are (micro)crystalline solids, corresponding to periodic lattices. While molecular clusters are best described by quantum chemical methods, based on the LCAO approximation, which develops the electronic wave function on a set of localized (usually Gaussian) basis functions, the methods developed out of solid state physics using plane wave basis sets, are much better adapted for the periodic lattice models. 

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