168 Solving the Schrödinger equation in periodic solids
[24] S. Goedecker, M. Teter, and J. Hutter, ‘Separable dual space Gaussian pseudopotentials,’Phys.
Rev. B, 54 (1996), 1703–10.
[25] D. Marx and J. Hutter, ‘Ab initio molecular dynamics: theory and implementations,’ inModern
Methods and Algorithms of Quantum Chemistry, NIC Series, vol. 1. Jülich, John von Neumann
Institute for Computing, 2000, pp. 301–449.
[26] C. Hartwigsen, S. Goedecker, and J. Hutter, ‘Relativistic separable dual-space Gaussian
pseudopotentials from H to Rn,’Phys. Rev. B, 58 (1998), 3641–62.
[27] J. P. Perdew and Y. Wang, ‘Accurate and simple analytic representation of the electron-gas
correlation energy,’Phys. Rev. B, 45 (1992), 13244–9.
[28] N. D. Lang and A. R. Williams, ‘Theory of atomic chemisorption on simple metals,’Phys. Rev.
B, 18 (1978), 616–36.
[29] D. J. Chadi and M. L. Cohen, ‘Special points in the Brillouin zone,’Phys. Rev. B, 8 (1973),
5747–5753.
[30] H. J. Monkhorst and J. D. Pack, ‘Special points for Brillouin-zone integrations,’Phys. Rev. B,
13 (1976), 5188–192.
[31] M. S. Methfessel, M. H. Boon, and F. M. Müller, ‘Analytic-quadratic method of calculating the
density of states,’J. Phys. C, 16 (1983), L949–54.
[32] M. S. Methfessel, M. H. Boon, and F. M. Müller, ‘Singular integrals over the Brillouin zone: the
analytic-quadratic method for the density of states,’J. Phys. C, 19 (1986), 5337–64.
[33] M. S. Methfessel, M. H. Boon, and F. M. Müller, ‘Singular integrals over the Brillouin zone:
inclusion of k-dependent matrix elements,’J. Phys. C, 20 (1987), 1069–77.
[34] G. Wiesenecker and E. J. Baerends, ‘Analytic quadratic integration over the two-dimensional
Brillouin zone,’J. Phys. C, 21 (1988), 4263–83.
[35] M. Weinert, ‘Solution of Poisson equation – beyond Ewald-type methods,’J. Math. Phys., 22
(1981), 2433–9.
[36] R. Zeller, ‘Band structure methods,’ inUnoccupied Electron States(J. E. Inglesfield and
J. Fuggle, eds.), Heidelberg, Springer, 1991, pp. 25–49.
[37] J. Korringa, ‘On the calculation of the energy of a Bloch wave in a metal,’Physica, 13 (1947),
392–400.
[38] W. Kohn and N. Rostocker, ‘Solution of the Schrödinger equation in periodic lattices with an
application to metallic lithium,’Phys. Rev., 94 (1954), 1111–20.
[39] A. R. Williams, S. M. Hu, and D. W. Jepsen, ‘Recent developments in KKR theory,’ inComputa-
tional Methods in Band Theory(P. M. Marcus, J. F. Janak, and A. R. Williams, eds.), New York,
Plenum, 1971, p. 157.
[40] O. K. Andersen, O. Jepsen, and M. Sob, ‘Linearised band structure methods,’ inElectronic
Band Structure and its Applications(M. Yussouff, ed.),Lecture Notes in Physics, vol. 283,
Heidelberg-Berlin, Springer, 1987, ch. 1, pp. 1–57.
[41] H. L. Skriver,The LMTO Method. New York, Springer, 1984.