Full-potential, linearized augmented plane wave programs for crystalline systems

作者: P. Blaha , K. Schwarz , P. Sorantin , S.B. Trickey

DOI: 10.1016/0010-4655(90)90187-6

关键词:

摘要: In solids, linearized augmented plane waves (LAPW's) have proven to be an effective basis for the solution of the Kohn-Sham equations, the main calculational task in the local spin …

参考文章(34)
John Clarke Slater, The self-consistent field for molecules and solids McGraw-Hill. ,(1974)
V. L. Moruzzi, A. R. Williams, James F. Janak, Calculated electronic properties of metals ,(1978)
Su-Huai Wei, Henry Krakauer, M. Weinert, Linearized augmented-plane-wave calculation of the electronic structure and total energy of tungsten Physical Review B. ,vol. 32, pp. 7792- 7797 ,(1985) , 10.1103/PHYSREVB.32.7792
L. F. Mattheiss, D. R. Hamann, Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo, and W Physical Review B. ,vol. 33, pp. 823- 840 ,(1986) , 10.1103/PHYSREVB.33.823
A. D. Becke, Numerical Hartree-Fock-Slater Calculations on Diatomic-Molecules - Addendum Journal of Chemical Physics. ,vol. 78, pp. 4787- 4788 ,(1983) , 10.1063/1.445285
P. Blaha, P. Sorantin, C. Ambrosch, K. Schwarz, Calculation of the electric field gradient tensor from energy band structures Hyperfine Interactions. ,vol. 51, pp. 917- 923 ,(1989) , 10.1007/BF02407802
D.D. Koelling, Linearized form of the APW method Journal of Physics and Chemistry of Solids. ,vol. 33, pp. 1335- 1338 ,(1972) , 10.1016/S0022-3697(72)80174-4
P. Blaha, K. Schwarz, P. Herzig, First-principles calculation of the electric field gradient of Li3N. Physical Review Letters. ,vol. 54, pp. 1192- 1195 ,(1985) , 10.1103/PHYSREVLETT.54.1192
P. Blaha, K. Schwarz, P. H. Dederichs, Electronic structure of hcp metals. Physical Review B. ,vol. 38, pp. 9368- 9374 ,(1988) , 10.1103/PHYSREVB.38.9368
M. Weinert, Solution of Poisson’s equation: Beyond Ewald‐type methods Journal of Mathematical Physics. ,vol. 22, pp. 2433- 2439 ,(1981) , 10.1063/1.524800