Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN
P.H. Hahn, K. Seino, W.G. Schmidt, J. Furthmüller, F. Bechstedt, Physica Status Solidi (B) 242 (2005) 2720–2728.

VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations
N. Esser, M. Rakel, C. Cobet, W.G. Schmidt, W. Braun, M. Cardona, Physica Status Solidi (B) 242 (2005) 2601–2609.

Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations
F. Fuchs, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 17649–17653.

Understanding the optical anisotropy of oxidized Si(001) surfaces
F. Fuchs, W.G. Schmidt, F. Bechstedt, Physical Review B 72 (2005).

Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110)
M. Preuss, W.G. Schmidt, F. Bechstedt, Physical Review Letters 94 (2005).

Conformation-selective adsorption of 2,3-butanediol on Si(001)
K. Seino, W.G. Schmidt, Surface Science (2005) 191–196.

Second-harmonic polarizability including electron-hole attraction from band-structure theory
R. Leitsmann, W.G. Schmidt, P.H. Hahn, F. Bechstedt, Physical Review B 71 (2005).

Optical response of<0-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study
A. Hermann, W.G. Schmidt, F. Bechstedt, Physical Review B 71 (2005).

Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response
A. Hermann, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 7928–7933.

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding
P.H. Hahn, W.G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, J. Bernholc, Physical Review Letters 94 (2005) 037404.

Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics
P.H. Hahn, W.G. Schmidt, F. Bechstedt, Physical Review B 72 (2005).

Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase
A. Ohtake, P. Kocán, K. Seino, W.G. Schmidt, N. Koguchi, Physical Review Letters 93 (2004) 266101.

O on Si(001): surface optical anisotropy from first-principles calculations
K. Seino, W.G. Schmidt, Surface Science 571 (2004) 157–160.

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions
W.G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F. Bechstedt, R. Paßmann, M. Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu, J. Bernholc, Journal of Physics: Condensed Matter 16 (2004) 23–34.

The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra
M. Palummo, O. Pulci, R.D. Sole, A. Marini, P. Hahn, W.G. Schmidt, F. Bechstedt, Journal of Physics: Condensed Matter 16 (2004) 13–22.

Methylchloride adsorbed on Si(001): an ab initio study
M. Preuss, W.G. Schmidt, K. Seino, F. Bechstedt, Applied Surface Science 234 (2004) 155–161.

Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy
K. Fleischer, S. Chandola, N. Esser, W. Richter, J.. McGilp, W.G. Schmidt, S. Wang, W. Lu, J. Bernholc, Applied Surface Science 234 (2004) 302–306.

Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection
K. Seino, W.G. Schmidt, F. Bechstedt, Physical Review Letters 93 (2004).

Methyl Chloride Adsorption on Si(001)Electronic Structure
M. Preuss, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 108 (2004) 7809–7813.

Organic modification of surface electronic properties:A first-principles study of uracil on Si(001)
K. Seino, W.G. Schmidt, F. Bechstedt, Physical Review B 69 (2004) 245309.

Calculation of surface optical properties: from qualitative understanding to quantitative predictions
W.G. Schmidt, K. Seino, P.H. Hahn, F. Bechstedt, W. Lu, S. Wang, J. Bernholc, Thin Solid Films 455–456 (2004) 764–771.

Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions
K. Seino, W.G. Schmidt, Surface Science 548 (2004) 183–186.

Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
M. Preuss, W.G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, Journal of Computational Chemistry 25 (2004) 112–122.

Many-body and overlayer effects on surface optical properties
F. Bechstedt, R. Del Sole, S. Glutsch, P.H. Hahn, O. Pulci, W.G. Schmidt, Physica Status Solidi (B) 240 (2003) 469–479.

Gallium-rich reconstructions on GaAs(001)
M. Pristovsek, S. Tsukamoto, A. Ohtake, N. Koguchi, B.G. Orr, W.G. Schmidt, J. Bernholc, Physica Status Solidi (B) 240 (2003) 91–98.

Cycloaddition reaction versus dimer cleavage at theSi(001):interface
W. Lu, W.G. Schmidt, J. Bernholc, Physical Review B 68 (2003) 115327.

Layer-by-layer analysis of surface reflectance anisotropy in semiconductors
C. Castillo, B.S. Mendoza, W.G. Schmidt, P.H. Hahn, F. Bechstedt, Physical Review B 68 (2003) 041310(R).

Nanowire-induced optical anisotropy of the Si(111)-In surface
S. Wang, W. Lu, W.G. Schmidt, J. Bernholc, Physical Review B 68 (2003) 035329.

P-richGaP(001)(2×1)/(2×2)surface:A hydrogen-adsorbate structure determined from first-principles calculations
P.H. Hahn, W.G. Schmidt, F. Bechstedt, O. Pulci, R. Del Sole, Physical Review B 68 (2003) 033311.

Pyrrole (NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles
W.G. Schmidt, K. Seino, Surface Review and Letters 10 (2003) 221–226.

Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation
P.H. Hahn, W.G. Schmidt, Surface Review and Letters 10 (2003) 163–167.

Uracil Adsorbed on Si(001):  Structure and Energetics
K. Seino, W.G. Schmidt, M. Preuss, F. Bechstedt, The Journal of Physical Chemistry B 107 (2003) 5031–5035.

InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure
W.G. Schmidt, P.H. Hahn, F. Bechstedt, N. Esser, P. Vogt, A. Wange, W. Richter, Physical Review Letters 90 (2003) 126101.

EfficientO(N2)method to solve the Bethe-Salpeter equation
W.G. Schmidt, S. Glutsch, P.H. Hahn, F. Bechstedt, Physical Review B 67 (2003) 085307.

Chemisorption of pyrrole and polypyrrole on Si(001)
K. Seino, W.G. Schmidt, J. Furthmüller, F. Bechstedt, Physical Review B 66 (2003) 235323.

Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)
W.G. Schmidt, F. Bechstedt, W. Lu, J. Bernholc, Physical Review B 66 (2002) 0855334.

Structure and energetics of Ga-rich GaAs() surfaces
K. Seino, W.G. Schmidt, F. Bechstedt, J. Bernholc, Surface Science 507–510 (2002) 406–410.

GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties
W.G. Schmidt, F. Bechstedt, J. Bernholc, Applied Surface Science 190 (2002) 264–268.

III-V compound semiconductor (001) surfaces
W.G. Schmidt, Applied Physics A: Materials Science &; Processing 75 (2002) 89–99.

Bulk Excitonic Effects in Surface Optical Spectra
P.H. Hahn, W.G. Schmidt, F. Bechstedt, Physical Review Letters 88 (2002).

GaAs(001): Surface Structure and Optical Properties
W.G. Schmidt, F. Bechstedt, K. Fleischer, C. Cobet, N. Esser, W. Richter, J. Bernholc, G. Onida, Physica Status Solidi (A) 188 (2002) 1401–1409.

Towards a Complete Many-Body Description: Optical Response of Real Surfaces
F. Bechstedt, W.G. Schmidt, P.H. Hahn, Physica Status Solidi (A) 188 (2002) 1383–1392.

Theory for Modeling the Optical Properties of Surfaces
G. Onida, W.G. Schmidt, O. Pulci, M. Palummo, A. Marini, C. Hogan, R. Del Sole, Physica Status Solidi (A) 188 (2002) 1233–1242.

X-ray diffraction analysis of the gallium-rich surface of GaAs(001)
D. Paget, Y. Garreau, M. Sauvage, P. Chiaradia, R. Pinchaux, W.G. Schmidt, Physical Review B 64 (2002) 161305(R).

First-principles study of InP and GaP(001) surfaces
O. Pulci, K. Lüdge, P. Vogt, N. Esser, W.G. Schmidt, W. Richter, F. Bechstedt, Computational Materials Science (2002) 32–37.

On the origin of resonance features in reflectance difference data of silicon
K. Hingerl, R.. Balderas-Navarro, A. Bonanni, P. Tichopadek, W. Schmidt, Applied Surface Science 175–176 (2002) 769–776.

Terrace and step contributions to the optical anisotropy of Si(001) surfaces
W.G. Schmidt, F. Bechstedt, J. Bernholc, Physical Review B 63 (2002) 045322.

Optical Anisotropy of theSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model
W. Lu, W.G. Schmidt, E.L. Briggs, J. Bernholc, Physical Review Letters 85 (2002) 4381–4384.

Atomic structure and optical anisotropy of III–V(001) surfaces
N. Esser, W.G. Schmidt, C. Cobet, K. Fleischer, A.I. Shkrebtii, B.O. Fimland, W. Richter, Journal of Vacuum Science &; Technology B: Microelectronics and Nanometer Structures 19 (2001).

Structure and Energetics of P-rich GaP(001) Surfaces
O. Pulci, W.G. Schmidt, F. Bechstedt, Physica Status Solidi (A) 184 (2001) 105–110.

On the origin of resonance features in reflectance difference data of silicon
K. Hingerl, R.. Balderas-Navarro, A. Bonanni, P. Tichopadek, W.G. Schmidt, Applied Surface Science 175–176 (2001) 769–776.

Terrace and step contributions to the optical anisotropy of Si(001) surfaces
W.G. Schmidt, F. Bechstedt, J. Bernholc, Physical Review B 63 (2001).

First-principles study of (2×1) and (2×2) phosphorus-rich InP(001) surfaces
O. Pulci, K. Lüdge, W.G. Schmidt, F. Bechstedt, Surface Science 464 (2000) 272–282.

(001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures
W.G. Schmidt, J. Bernholc, F. Bechstedt, Applied Surface Science 166 (2000) 179–184.

Angle Resolved Photoemission Spectroscopy of the InP(001) surface
A.M. Frisch, P. Vogt, S. Visbeck, T. Hannappel, F. Willig, W. Braun, W. Richter, J. Bernholc, W.G. Schmidt, N. Esser, Applied Surface Science 166 (2000) 224–230.

Surface phase diagram of (2×4) and (4×2) reconstructions of GaAs(001)
W.G. Schmidt, S. Mirbt, F. Bechstedt, Physical Review B 62 (2000) 8087–8091.

Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum ofInP(001)(2×4)
W.G. Schmidt, N. Esser, A.M. Frisch, P. Vogt, J. Bernholc, F. Bechstedt, M. Zorn, T. Hannappel, S. Visbeck, F. Willig, W. Richter, Physical Review B 61 (2000) 335–338.

Understanding reflectance anisotropy: Surface-state signatures and bulk-related features
W.G. Schmidt, F. Bechstedt, J. Bernholc, Journal of Vacuum Science &; Technology B: Microelectronics and Nanometer Structures 18 (2000).

Step-induced optical anisotropy of Si(111):H surfaces
W.G. Schmidt, J. Bernholc, Physical Review B 61 (2000) 7604–7608.

Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport
J. Bernholc, E.L. Briggs, C. Bungaro, M. Buongiorno Nardelli, J.-L. Fattebert, K. Rapcewicz, C. Roland, W.G. Schmidt, Q. Zhao, in: Computer Simulation of Materials at Atomic Level, physica status solidi (b), 2000, pp. 685–701.

Ab initio calculation of linear and nonlinear optical properties of semiconductor structures
F. Bechstedt, B. Adolph, W.G. Schmidt, Brazilian Journal of Physics 29 (1999).

SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)
W.G. Schmidt, J.L. FATTEBERT, J. BERNHOLC, F. BECHSTEDT, Surface Review and Letters 6 (1999) 1159–1165.

Theoretical Aspects of the Optical Response of Semiconductor Surfaces
F. Bechstedt, O. Pulci, W.G. Schmidt, Physica Status Solidi (A) 175 (1999) 5–16.

GaP(001) and InP(001): Reflectance anisotropy and surface geometry
N. Esser, W.G. Schmidt, J. Bernholc, A.M. Frisch, P. Vogt, M. Zorn, M. Pristovsek, W. Richter, F. Bechstedt, T. Hannappel, S. Visbeck, Journal of Vacuum Science &; Technology B: Microelectronics and Nanometer Structures 17 (1999).

(2×4)GaP(001) surface: Atomic structure and optical anisotropy
A.M. Frisch, W.G. Schmidt, J. Bernholc, M. Pristovsek, N. Esser, W. Richter, Physical Review B 60 (1999) 2488–2494.

Structural fingerprints in the reflectance anisotropy spectra ofInP(001)(2×4)surfaces
W.G. Schmidt, E.L. Briggs, J. Bernholc, F. Bechstedt, Physical Review B 59 (1999) 2234–2239.

Reflectance Anisotropy of GaAs(100): Theory and Experiment
A.I. Shkrebtii, N. Esser, W. Richter, W.G. Schmidt, F. Bechstedt, B.O. Fimland, A. Kley, R. Del Sole, Physical Review Letters 81 (1998) 721–724.

Geometry and electronic structure of InP(001)(2×4) reconstructions
W.G. Schmidt, F. Bechstedt, Surface Science 409 (1998) 474–484.

Atomic structure of InP(001)-(2×4): A dimer reconstruction
W.G. Schmidt, F. Bechstedt, N. Esser, M. Pristovsek, C. Schultz, W. Richter, Physical Review B 57 (1998) 14596–14599.

In-induced (4 × 2) reconstructions of GaAs(001) surfaces
W.G. Schmidt, P. Käckell, F. Bechstedt, Applied Surface Science 123–124 (1998) 136–140.

A High Resolution Investigation of the Anisotropic Electron-Positron Momentum Distribution in Diamond
R.W.N. Nilen, S.H. Connell, D.T. Britton, C.G. Fischer, E.J. Sendezera, W.G. Schmidt, J.P.F. Sellschop, W.S. Verwoerd, Materials Science Forum 255–257 (1997) 475–478.

(4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces
W.G. Schmidt, Applied Physics A: Materials Science &; Processing 65 (1997) 581–586.

The anisotropic electron - positron momentum distribution in diamond
R.W.N. Nilen, S.H. Connell, D.T. Britton, C.G. Fischer, E.J. Sendezera, P. Schaaff, W.G. Schmidt, J.P.F. Sellschop, W.S. Verwoerd, Journal of Physics: Condensed Matter 9 (1997) 6323–6333.

As on InP(110) studied within density-functional theory
U. Grossner, W.G. Schmidt, F. Bechstedt, Physical Review B 56 (1997) 6719–6726.

Chemisorption of arsenic on InP(110)
U. Großner, W.G. Schmidt, F. Bechstedt, P.V. Santos, B. Koopmans, N. Esser, Surface Science 377–379 (1997) 619–622.

Comparison of As-rich and Sb-terminated GaAs(100)(2 × 4) reconstructions
W.G. Schmidt, F. Bechstedt, Surface Science 377–379 (1997) 11–14.

Antimony-stabilized GaAs(001)(2×4) reconstructions
W.G. Schmidt, F. Bechstedt, Physical Review B 55 (1997) 13051–13057.

Electron-positron momentum density distribution in diamond
R.W.N. Nilen, S.H. Connell, W.G. Schmidt, D.T. Britton, W.S. Verwoerd, J.P.F. Sellschop, S. Shrivastava, Applied Surface Science 116 (1997) 330–334.

Atomic Structure of the Sb-Stabilized GaAs(100)-(2×4) Surface
N. Esser, A.I. Shkrebtii, U. Resch-Esser, C. Springer, W. Richter, W.G. Schmidt, F. Bechstedt, R. Del Sole, Physical Review Letters 77 (1996) 4402–4405.

Geometry and electronic structure of GaAs(001)(2×4) reconstructions
W.G. Schmidt, F. Bechstedt, Physical Review B 54 (1996) 16742–16748.

Optical Properties of Ordered As Layers on InP(110) Surfaces
P.V. Santos, B. Koopmans, N. Esser, W.G. Schmidt, F. Bechstedt, Physical Review Letters 77 (1996) 759–762.

Atomic structures of GaAs(100)-(2 × 4) reconstructions
W.G. Schmidt, F. Bechstedt, Surface Science 360 (1996) L473–L477.

Adatoms and vacancies on the diamond(111) surface
F. Bechstedt, W.G. Schmidt, A. Scholze, Europhysics Letters (EPL) 35 (1996) 585–590.

Adsorption of group-V elements on III–V (1 1 0) surfaces
W. Schmidt, Surface Science Reports 25 (1996) 141–223.

Annihilation of delocalized positrons: a comparison of diamond and silicon
W.G. Schmidt, W.. Verwoerd, Physics Letters A 222 (1996) 275–280.

Structure of the diamond (111) surface: Single-dangling-bond versus triple-dangling-bond face
A. Scholze, W.G. Schmidt, F. Bechstedt, Physical Review B 53 (1996) 13725–13733.

3d core-level shifts at
W.G. Schmidt, P. Käckell, F. Bechstedt, Surface Science 357–358 (1996) 545–549.

Diamond (111) and (100) surface reconstructions
A. Scholze, W.G. Schmidt, F. Bechstedt, Thin Solid Films 281–282 (1996) 256–259.

Phonons at III–V (110) surfaces
W.G. Schmidt, F. Bechstedt, G.P. Srivastava, Surface Science 352–354 (1996) 83–88.

Dimerized, buckled, or ideal chains on the diamond (111)2 × 1 surface?
W.G. Schmidt, A. Scholze, F. Bechstedt, Surface Science 351 (1996) 183–188.

Se-induced 3d core-level shifts of GaAs(110)
P. Käckell, W.G. Schmidt, F. Bechstedt, Applied Surface Science 104–105 (1996) 141–146.

Diamond (111) and (100) surface: ab initio study of the atomic and electronic structure
A. Scholze, W.G. Schmidt, P. Käckell, F. Bechstedt, Materials Science and Engineering: B 37 (1996) 158–161.

Hydrogen interaction with Sb-terminated GaAs and InP (110) surfaces
P.V. Santos, N. Esser, J. Groenen, M. Cardona, W.G. Schmidt, F. Bechstedt, Physical Review B 52 (1995) 17379–17385.

Optical properties of Sb-terminated GaAs and InP (110) surfaces
P.V. Santos, N. Esser, M. Cardona, W.G. Schmidt, F. Bechstedt, Physical Review B 52 (1995) 12158–12167.

III-V(110) surface dynamics from anab initiofrozen-phonon approach
W.G. Schmidt, F. Bechstedt, G.P. Srivastava, Physical Review B 52 (1995) 2001–2007.

Se/GaAs(110): energetics and structure
W.G. Schmidt, F. Bechstedt, Surface Science 331–333 (1995) 557–563.

Quasi-particle band structure of C(111)2 × 1 and C(100)2 × 1 surfaces
C. Kress, M. Fiedler, W.G. Schmidt, F. Bechstedt, Surface Science 331–333 (1995) 1152–1156.

III-V(110)/Sb(1 ML): structural and dynamical properties
W.G. Schmidt, G.P. Srivastava, Surface Science 331–333 (1995) 540–545.

Geometrical and electronic structure of the reconstructed diamond (100) surface
C. Kress, M. Fiedler, W.G. Schmidt, F. Bechstedt, Physical Review B 50 (1995) 17697–17700.

Exchange reactions versus adsorption geometries for Se/GaAs(110)
W.G. Schmidt, F. Bechstedt, Physical Review B 50 (1995) 17651–17654.