Full-Potential Linearized Augmented Planewave Method

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[1]  E. Krasovskii Accuracy and convergence properties of the extended linear augmented-plane-wave method , 1997 .

[2]  S. Blügel,et al.  Embedded Green-function approach to the ballistic electron transport through an interface , 2002 .

[3]  Hamann,et al.  Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo, and W. , 1986, Physical review. B, Condensed matter.

[4]  G. Lehmann,et al.  On the Numerical Calculation of the Density of States and Related Properties , 1972 .

[5]  Singh,et al.  Simultaneous solution of diagonalization and self-consistency problems for transition-metal systems. , 1989, Physical review. B, Condensed matter.

[6]  R. O. Jones,et al.  The density functional formalism, its applications and prospects , 1989 .

[7]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[8]  A. I. Lichtenstein,et al.  Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach , 1997, cond-mat/9707127.

[9]  J. C. Slater Energy Band Calculations by the Augmented Plane Wave Method , 1964 .

[10]  USA,et al.  First-principles calculations of the electronic structure and spectra of strongly correlated systems: Dynamical mean-field theory , 1997, cond-mat/9704231.

[11]  J. Wood,et al.  Improved Pauli Hamiltonian for local-potential problems , 1978 .

[12]  D. Hamann,et al.  Theory and Application for the Scanning Tunneling Microscope , 1983 .

[13]  E. Gross,et al.  Density-Functional Theory for Time-Dependent Systems , 1984 .

[14]  Williams,et al.  Augmented-plane-wave forces. , 1990, Physical review. B, Condensed matter.

[15]  A. Freeman,et al.  Linearized augmented plane-wave method for the electronic band structure of thin films , 1979 .

[16]  D. Hamann Semiconductor Charge Densities with Hard-Core and Soft-Core Pseudopotentials , 1979 .

[17]  John C. Slater,et al.  Wave Functions in a Periodic Potential , 1937 .

[18]  Erich Wimmer,et al.  Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O 2 molecule , 1981 .

[19]  D. Koelling,et al.  Use of energy derivative of the radial solution in an augmented plane wave method: application to copper , 1975 .

[20]  Warren E. Pickett,et al.  Pseudopotential methods in condensed matter applications , 1989 .

[21]  David J. Singh,et al.  An alternative way of linearizing the augmented-plane-wave method , 2000 .

[22]  Ning,et al.  Work function of a transition-metal surface with submonolayer alkali-metal coverage. , 1986, Physical review letters.

[23]  Fu,et al.  Magnetic anisotropy in low-dimensional ferromagnetic systems: Fe monolayers on Ag(001), Au(001), and Pd(001) substrates. , 1990, Physical review. B, Condensed matter.

[24]  K. Burke,et al.  Density Functionals: Where Do They Come from, Why Do They Work? , 1996 .

[25]  Erich Wimmer,et al.  Total-energy all-electron density functional method for bulk solids and surfaces , 1982 .

[26]  M. Weinert,et al.  Solution of Poisson’s equation: Beyond Ewald‐type methods , 1981 .

[27]  Elisabeth Sjöstedt,et al.  Efficient linearization of the augmented plane-wave method , 2001 .

[28]  R. Dreizler,et al.  Density Functional Methods In Physics , 1985 .

[29]  A. Freeman,et al.  Theory of Surface Electronic Structure , 1985 .

[30]  Singh,et al.  Ground-state properties of lanthanum: Treatment of extended-core states. , 1991, Physical review. B, Condensed matter.

[31]  S. Heinze,et al.  Prediction of bias-voltage-dependent corrugation reversal for STM images of bcc (110) surfaces: W(110), Ta(110), and Fe(110) , 1998 .

[32]  E. Krasovskii Augmented-plane-wave approach to scattering of Bloch electrons by an interface , 2004 .

[33]  D. Hamann,et al.  Comparative LCAO-LAPW study of C1 chemisorption on the Ag(001) surface , 1981 .

[34]  E. E. Krasovskii,et al.  The extended-LAPW-based k · p method for complex band structure calculations , 1995 .

[35]  和光 信也 T. Loucks: Augmented Plane Wave Method, Frontiers in Physics, Benjamin, 1967, 256頁, 16×23.5cm, 3,000円. , 1967 .

[36]  Stefan Blügel,et al.  Ab initio Green-function formulation of the transfer matrix: Application to complex band structures , 2002 .

[37]  O. Jepson,et al.  The electronic structure of h.c.p. Ytterbium , 1993 .

[38]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[39]  D. Koelling,et al.  A technique for relativistic spin-polarised calculations , 1977 .

[40]  Y. Mokrousov,et al.  Full-potential linearized augmented plane-wave method for one-dimensional systems : Gold nanowire and iron monowires in a gold tube , 2005 .

[41]  A. Zunger,et al.  Ground-state electronic properties of diamond in the local-density formalism , 1977 .

[42]  H. Stöhr,et al.  New Version of the Modified Augmented-Plane-Wave Method , 1970 .

[43]  A. Freeman,et al.  An efficient step-forward way to solve the Schrödinger eigenvalue equation in self-consistent calculations , 1993 .

[44]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[45]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[46]  M. Usuda,et al.  All-electron GW calculation based on the LAPW method: Application to wurtzite ZnO , 2002, cond-mat/0202308.

[47]  C. D. Gelatt,et al.  Cohesive properties of metallic compounds: Augmented-spherical-wave calculations , 1979 .

[48]  O. K. Andersen,et al.  Linear methods in band theory , 1975 .

[49]  Gustav Bihlmayer,et al.  Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method , 2004 .

[50]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[51]  S. L. Cunningham Special points in the two-dimensional Brillouin zone , 1974 .

[52]  Peter Blaha,et al.  Full-potential, linearized augmented plane wave programs for crystalline systems , 1990 .

[53]  T. Takeda,et al.  The scalar relativistic approximation , 1978 .

[54]  Lars Hedin,et al.  Explicit local exchange-correlation potentials , 1971 .

[55]  Gross,et al.  Excitation energies from time-dependent density-functional theory. , 1996, Physical review letters.

[56]  J. D. Talman,et al.  Optimized effective atomic central potential , 1976 .

[57]  Josef Stoer,et al.  Numerische Mathematik 1 , 1989 .

[58]  David J. Singh Planewaves, Pseudopotentials, and the LAPW Method , 1993 .

[59]  Gauthier,et al.  Magnetically driven buckling and stability of ordered surface alloys: Cu(100)c(2 x 2)Mn. , 1993, Physical review letters.

[60]  J. Kubler,et al.  Linear augmented plane wave method for self-consistent calculations , 1979 .

[61]  Improving the efficiency of FP-LAPW calculations , 1999, cond-mat/9902277.

[62]  Wei,et al.  Local-density-functional calculation of the pressure-induced metallization of BaSe and BaTe. , 1985, Physical review letters.

[63]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[64]  Wei,et al.  Linearized augmented-plane-wave calculation of the electronic structure and total energy of tungsten. , 1985, Physical review. B, Condensed matter.

[65]  V. L. Moruzzi,et al.  Calculated electronic properties of metals , 1978 .

[66]  Marvin L. Cohen,et al.  Special Points in the Brillouin Zone , 1973 .

[67]  Arthur J Freeman,et al.  Total-energy full-potential linearized augmented-plane-wave method for bulk solids: Electronic and structural properties of tungsten , 1984 .

[68]  H. Gollisch,et al.  Relativistic one-particle equation for electron states of heavy metals , 1978 .

[69]  Singh,et al.  All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method. , 1991, Physical review. B, Condensed matter.