Large-Scale SCI Clusters in Practice: Architecture and Performance in SCI
J. Simon, A. Reinefeld, O. Heinz, in: H. Hellwagner, A. Reinefeld (Eds.), SCI: Scalable Coherent Interface. Architecture and Software for High-Performance Compute Clusters, Springer, Berlin / Heidelberg, 1999, pp. 367–381.
LibreCat: /record/2435
DOI: 10.1007/10704208

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.
LibreCat: /record/13736
DOI: 10.1103/physrevb.66.085334

Polariton propagation in shallow-confinement heterostructures: Microscopic theory and experiment showing the breakdown of the dead-layer concept
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, H.I. Rückmann, J. Gutowski, A. Gust, G. Alexe, D. Hommel, Physical Review B (2005).
LibreCat: /record/15849
DOI: 10.1103/physrevb.70.235340

Coherent propagation of polaritons in semiconductor heterostructures: Nonlinear pulse transmission in theory and experiment
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, L. Wischmeier, I. Rückmann, T. Voss, J. Gutowski, A. Gust, D. Hommel, Physical Review B (2005).
LibreCat: /record/15850
DOI: 10.1103/physrevb.72.081308

Tight-binding model for semiconductor quantum dots with a wurtzite crystal structure: From one-particle properties to Coulomb correlations and optical spectra
S. Schulz, S. Schumacher, G. Czycholl, Physical Review B (2006).
LibreCat: /record/15848
DOI: 10.1103/physrevb.73.245327

Experimental and theoretical evidence for a hydrogen stabilizedc(2×2)reconstruction of the P-rich InP(001) surface
T. Letzig, F. Willig, P.H. Hahn, W.G. Schmidt, Physical Review B 74 (2006).
LibreCat: /record/13684
DOI: 10.1103/physrevb.74.245307

Adsorption of phenylglycine on copper: Density functional calculations
S. Blankenburg, W.G. Schmidt, Physical Review B 74 (2006).
LibreCat: /record/13688
DOI: 10.1103/physrevb.74.155419

Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations
C. Thierfelder, A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Physical Review B 74 (2006).
LibreCat: /record/13690
DOI: 10.1103/physrevb.74.045422

Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions
S. Biering, A. Hermann, W.G. Schmidt, Physical Review B 73 (2006).
LibreCat: /record/13691
DOI: 10.1103/physrevb.73.235429

Ethanol adsorbed on ice: A first-principles study
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).
LibreCat: /record/13677
DOI: 10.1103/physrevb.76.195426

Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer
S. Blankenburg, W.G. Schmidt, Physical Review Letters 99 (2007).
LibreCat: /record/13678
DOI: 10.1103/physrevlett.99.196107

Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110)
S. Blankenburg, W.G. Schmidt, Nanotechnology 18 (2007).
LibreCat: /record/13680
DOI: 10.1088/0957-4484/18/42/424030

Quantum conductance of In nanowires on Si(111) from first principles calculations
S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt, Surface Science (2007) 4045–4047.
LibreCat: /record/13681
DOI: 10.1016/j.susc.2007.04.053

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance
A.A. Stekolnikov, K. Seino, F. Bechstedt, S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, Physical Review Letters 98 (2007).
LibreCat: /record/13683
DOI: 10.1103/physrevlett.98.026105

Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array
S. Wippermann, W.G. Schmidt, Surface Science 603 (2008) 247–250.
LibreCat: /record/13663
DOI: 10.1016/j.susc.2008.11.013

Water adsorption on clean Ni(111) and p(2×2)-Ni(111)-O surfaces calculated from first principles
S. Wippermann, W.G. Schmidt, Physical Review B 78 (2008).
LibreCat: /record/13666
DOI: 10.1103/physrevb.78.235439

Spatial modulation of molecular adsorption energies due to indirect interaction
S. Blankenburg, W.G. Schmidt, Physical Review B 78 (2008).
LibreCat: /record/13667
DOI: 10.1103/physrevb.78.233411

Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110)
E. Rauls, W.G. Schmidt, Journal of Physical Chemistry C 112 (2008) 11490–11494.
LibreCat: /record/13668
DOI: 10.1021/jp8037297

Atomic structure and energetics of thec-GaN(001) surface
E. Rauls, S.J. Dijkstra, W.G. Schmidt, Physical Review B 78 (2008).
LibreCat: /record/13669
DOI: 10.1103/physrevb.78.113302

DFT calculations of adenine adsorption on coin metal (110) surfaces
E. Rauls, S. Blankenburg, W.G. Schmidt, Surface Science 602 (2008) 2170–2174.
LibreCat: /record/13670
DOI: 10.1016/j.susc.2008.04.029

Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects
A. Hermann, W.G. Schmidt, P. Schwerdtfeger, Physical Review Letters 100 (2008).
LibreCat: /record/13671
DOI: 10.1103/physrevlett.100.207403

Theoretical study of the localization of excess electrons at the surface of ice
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).
LibreCat: /record/13672
DOI: 10.1088/0953-8984/20/22/225003

Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects
S. Wippermann, N. Koch, W.G. Schmidt, Physical Review Letters 100 (2008).
LibreCat: /record/13674
DOI: 10.1103/physrevlett.100.106802

Ammonia adsorption on Cl/Si(001): First-principles calculations
B. Lange, W.G. Schmidt, Surface Science 602 (2008) 1207–1211.
LibreCat: /record/13675
DOI: 10.1016/j.susc.2008.01.024

LiNbO3ground- and excited-state properties from first-principles calculations
W.G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, A. Hermann, Physical Review B 77 (2008).
LibreCat: /record/13676
DOI: 10.1103/physrevb.77.035106

Electron-Spin Beat Susceptibility of Excitons in Semiconductor Quantum Wells
N.H. Kwong, S. Schumacher, R. Binder, Physical Review Letters (2009).
LibreCat: /record/15847
DOI: 10.1103/physrevlett.103.056405

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
LibreCat: /record/13576
DOI: 10.1002/pssc.200982459

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
LibreCat: /record/13577
DOI: 10.1002/pssc.200982459

Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
LibreCat: /record/13578
DOI: 10.1002/pssc.200982456

Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
LibreCat: /record/13579
DOI: 10.1002/pssc.200982456

Dissociative and molecular adsorption of water on;1-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.
LibreCat: /record/13580
DOI: 10.1002/pssc.200982423

Vacancy clusters created via room temperature irradiation in 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.
LibreCat: /record/13583
DOI: 10.1016/j.physb.2009.08.123

Water adsorption on the ;1-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
LibreCat: /record/13655
DOI: 10.1103/physrevb.80.245403

Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
LibreCat: /record/13657
DOI: 10.1103/physrevb.80.104120

Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.
LibreCat: /record/13659
DOI: 10.1021/jp902337p

Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).
LibreCat: /record/13660
DOI: 10.1103/physrevlett.102.226805

Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).
LibreCat: /record/13662
DOI: 10.1088/0953-8984/21/18/185001

Water adsorption on hydrogenated Si(111) surfaces
B. Lange, R. Posner, K. Pohl, C. Thierfelder, G. Grundmeier, S. Blankenburg, W.G. Schmidt, Surface Science 603 (2009) 60–64.
LibreCat: /record/13664
DOI: 10.1016/j.susc.2008.10.030

First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 79 (2009).
LibreCat: /record/13665
DOI: 10.1103/physrevb.79.045412

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).
LibreCat: /record/13802
DOI: 10.1088/0953-8984/21/39/395502

Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach
S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical Review B (2010).
LibreCat: /record/15846
DOI: 10.1103/physrevb.81.245407

Do we know the band gap of lithium niobate?
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.
LibreCat: /record/13573
DOI: 10.1002/pssc.200982473
WoS: 000284313000057

Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.
LibreCat: /record/13574
DOI: 10.1002/pssc.200982462

Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.
LibreCat: /record/13581
DOI: 10.1002/pssc.200982413

Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.
LibreCat: /record/13826
DOI: 10.1021/jz101389u

Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
LibreCat: /record/13827
DOI: 10.1103/physrevlett.105.126102

First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.
LibreCat: /record/13829
DOI: 10.1016/j.commatsci.2010.06.043

Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
LibreCat: /record/13830
DOI: 10.1016/j.jcrysgro.2010.07.027

First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)
C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).
LibreCat: /record/13832
DOI: 10.1103/physrevb.82.115402

Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat: /record/13833
DOI: 10.1103/physrevb.81.214116