Augmented-plane-wave method

Jansen H J F and Freeman A J 1984 Total-energy full-potential linearized augmented plane-wave method for bulk solids electronic and structural properties of tungsten Phys. Rev. B 30 561-9... 

Theileis, V. and Bross, H. (2000) Relativistic modified augmented plane wave method and its application to the electronic structure of gold and platinum. Physical Review B - Condensed Matter, 62, 13338-13346. 

Wdowik, U.D., Ruebenbauer, K. Calibration of the isomer shift for the 77.34 keV transition in 197-Au using the full-potential linearized augmented plane-wave method. J. Chem. Phys. 129 (10), 104504 (2008)... 

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. 

Augmented-plane-wave method, 34 246 Austemite, decarburization of, 21 332-334 Autocatalysis, 25 275, 34 15, 36 Automobile exhaust emission control, 34 275, 278... 

As mentioned earlier, the existence of surface shifted core levels has been questioned.6 Calculated results for TiC(lOO) using the full potential linearized augmented plane wave method (FLAPW) predicted6 no surface core level shift in the C Is level but a surface shift of about +0.05 eV for the Tis levels. The absence of a shift in the C Is level was attributed to a similar electrostatic potential for the surface and bulk atoms in TiC. The same result was predicted for TiN because its ionicity is close to that of TiC. This cast doubts on earlier interpretations of the surface states observed on the (100) surface of TiN and ZrN which were thought to be Tamm states (see references given in Reference 4), i.e. states pulled out of the bulk band by a shift in the surface layer potential. High resolution core level studies could possibly resolve this issue, since the presence of surface shifted C Is and N Is levels could imply an overall electrostatic shift in the surface potential, as suggested for the formation of the surface states. 

Loucks, T.L. (1967). Augmented Plane Wave Method (Benjamin, New York), pp. 98-103. 

Note A/B implies A grown or strained to B and vice versa. A B implies no growth direction or explicit strain dependence, i.e. natural. ) T = theoretical E = experimental AVL = average lattice XPS = X-ray photoelectron spectroscopy PL = photoluminescence CL = cathodoluminescence UPS = ultraviolet photoelectron spectroscopy LMTO = linear muffin tin orbital method LAPW = linearised augmented plane wave method PWP = plane wave pseudopotential method VCA = virtual crystal approximation. 

APW, self-consistent energy-band calculation by the augmented plane-wave method KKR, Korringa-Kohn-Rostoker method for electronic band calculations in solids. 

We have seen, particularly in the discussion of covalent crystals in terms of pseudopotentials, the importance of recognizing which matrix elements or effects are dominant and which should be treated as corrections afterward. Tliis is also true in transition-metal systems, and different effects arc dominant in different transition-metal systems thus the correct ordering of terms is of foremost importance. For many transition-metal systems, we find that band calculations, particularly those by L. F. Mattheiss, provide an invaluable guide to electronic structure. Mattheiss uses the Augmented Plane Wave method (APW method), which is analogous to the OPW method discussed in Appendix D. 

The APW (augmented plane wave) method was devised by Slater (1937,1965), and is based on the solution of the Schrodinger equation for a spherical periodic potential using an expansion of the wavefunction in terms of solutions of the atomic problem near the nucleus, and an expansion in plane waves outside a predetermined sphere in the crystal. 

Finally, can we dare to ask what is the future of first-principle MD It would be hard to be highly predictive. However we would like to quote the following directions of research QM/MM methods to treat quantum systems in an environment [92-94,225,226,269-272], Gaussian basis sets [23,30,38, 63,110,172] or Gaussian augmented plane waves methods [168] in search for order N methods [273,274] etc. Also, in order to go beyond Density Functional Theory, Quantum-Monte Carlo techniques are very attractive [119]. Some of these topics are already well-advanced and are discussed here in this book. 

M. lannuzzi, T. Chassaing, T. Wallman, and J. Hutter (2005) Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method. Chimia 59, p. 499... 

Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method... 

J. VandeVondele et al. Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method, Lect. Notes Phys. 703, 287-314 (2006)... 

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