List of Publications

Uwe Birkenheuer

(last modification: June 11, 2006)

local correlation methods	metal surfaces

embedding techniques	semiconductor surfaces

density functional tools	ionic surfaces	program packages

also available

sorted chronologically

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Local Correlation Methods

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U. Birkenheuer, P. Fulde and H. Stoll
A simplified method for the computation of correlation effects on the band structure of semiconductors
Theo. Chem. Acc., re-submitted. [abstract, pdf] -- arXiv:cond-mat/0511626
E. Pahl and U. Birkenheuer
Frozen Local Hole Approximation
J. Chem. Phys. 124 (2006) 214101 / 1-8. [abstract, pdf (7.6.2006)] -- arXiv:cond-mat/0512177
Ch. Buth, U. Birkenheuer, M. Albrecht and P. Fulde
Ab initio Green's Function Formalism for Band Structures
Phys. Rev. B 72 (2005) 195108 / 1-18. [abstract, pdf (17.11.2005)] -- arXiv:cond-mat/0409078
U. Birkenheuer and D. Izotov
Localization of Wannier Functions for Entangled Energy Bands
Phys. Rev. B 71 (2005) 125116 / 1-8. [abstract, pdf (21.3.2005)] -- arXiv:cond-mat/0409337
and
Virt. J. Quantum Inform. 5 (April 2005).
V. Bezugly and U. Birkenheuer
Multireference Configuration Interaction Treatment of Excited-State Electron Correlation in Periodic Systems: the Band Structure of trans-Polyacetylene
Chem. Phys. Lett. 399 (2004) 57-61. [abstract, pdf (21.11.2004)] -- arXiv:cond-mat/0407382
Ch. Willnauer and U. Birkenheuer
Quantum Chemical ab-initio Calculations of Correlation Effects in Complex Polymers: Poly(para-phenylene)
J. Chem. Phys. 120 (2004) 11910-11918. [abstract, pdf (22.06.2004)]
B. Paulus, K. Ros'ciszewski, H. Stoll, and U. Birkenheuer
Ab-Initio Incremental Correlation Treatment with Non-Orthogonal Localized Orbitals
Phys. Chem. Chem. Phys. 5 (2003) 5523-5529. [abstract, pdf (15.12.2003)]

Metal Surfaces

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Adsorbates:	CO(NH_x)₂, Br, NO, NH₃, H, Cu, C₂H₄, C₂H₂, thiolates
Surfaces:	Pt(001), Pt(110), Ru(0001), Ni(110), Ni(111), Al(111), Li(001), Cu(001), Cu clusters

T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski, and N. Rösch
Implementation of a Quantum Mechanics/Molecular Mechanics Approach in the Parallel Density Functional Program ParaGauss and Applications to Model Copper Thiolate Clusters
Theo. Chem. Acc. 109 (2003) 285-297. [abstract, pdf (July 2003)]
H. Koschel, U. Birkenheuer, G. Held, and H.-P. Steinrück
Correlation Between Chemical Properties and Electronic Structure of Pseudomorphic Cu Monolayers on Ni(111) and Ru(0001)
Surf. Sci. 477 (2001) 113-125. [abstract, pdf (20.04.01)]
M. García-Hernández, U. Birkenheuer, A. Hu, F. Illas, and N. Rösch
Theoretical Study of the Adsorption of Urea Related Species on Pt(100) Electrodes
Surf. Sci. 471 (2001) 151-162. [abstract, pdf (10.01.01)]
A. Menzel, K. Swamy, R. Beer, P. Hanesch, E. Bertel, and U. Birkenheuer
Electronic Structure of a Catalyst Poison: Br/Pt(110)
Surf. Sci. 454-456 (2000) 88-93. [abstract, pdf (20.05.00)]
M. Stichler, C. Keller, C. Heske, M. Staufer, U. Birkenheuer, N. Rösch, W. Wurth, and D. Menzel
X-Ray Emission Spectroscopy of NO Adsorbates on Ru(001)
Surf. Sci. 448 (2000) 164-178. [abstract, pdf (10.03.00)]
W. Widdra, T. Moritz, K. L. Kostov, P. König, M. Staufer, and U. Birkenheuer
Identification of a vibrational Stark shift within an adsorbate layer: NH₃ on Ru(001)
Surf. Sci. 430 (1999) L558-L564. [abstract, pdf (21.06.99)]
M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, M. Stichler, C. Keller, W. Wurth, D. Menzel, L. G. M. Pettersson, A. Föhlisch, and A. Nilsson
Interpretation of X-Ray Emission Spectra: NO Adsorbed on Ru(001)
J. Chem. Phys. 111 (1999) 4704-4713. [abstract, pdf (08.09.99)]
U. Birkenheuer
Soft Symmetry Selection Rules in Photoemission Spectroscopy: The (1x2) Phase of Hydrogen Adsorbed on Ni(110)
J. Chem. Phys. 110 (1999) 7449-7456. [abstract, pdf (15.04.99)]
H. Koschel, G. Held, P. Trischberger, W. Widdra, U. Birkenheuer, and H.-P. Steinrück
Electronic Properties of a Pseudomorphic Cu-Layer on Ni(111)
Appl. Surf. Sci. 142 (1999) 18-22. [abstract, pdf (1.04.99)]
U. Gutdeutsch, E. Bertel, E. Cramer, J. C. Boettger, U. Birkenheuer, and N. Rösch
On the Adsorption Site of Ethylene on Ni(110). An Experimental and Theoretical Study Involving the Unoccupied Band Structure
Surf. Sci. 345 (1996) 331-346. [abstract, pdf (20.01.96)]
U. Birkenheuer, J. C. Boettger, and N. Rösch
A Local Density Functional Investigation of the Clean and the Hydrogen Covered Li(001) Surface
Surf. Sci. 341 (1995) 103-123. [abstract, pdf (01.11.95)]
J. C. Boettger, U. Birkenheuer, S. Krüger, N. Rösch, and S. B. Trickey
Theoretical Investigation of Na Adsorption on the Al(111) Surface
Phys. Rev. B 52 (1995) 2025-2031. [abstract, pdf (15.07.95)]
M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, P. Ulbricht, U. Birkenheuer, J. C. Boettger, and N. Rösch
The Adsorption of Acetylene on Ni(110): an Experimental and Theoretical Study
J. Chem. Phys. 102 (1995) 9709-9724. [abstract, pdf (22.06.95)]
J. C. Boettger, U. Birkenheuer, N. Rösch, and S. B. Trickey
Quantum Size Effects in Hexagonal Aluminum Films
Int. J. Quantum Chem., Quantum Chem. Symp. 28 (1994) 675-686. [abstract, pdf]
M. Weinelt, P. Zebisch, W. Huber, M. Pabst, U. Birkenheuer, B. Reichert, N. Rösch, and H.-P. Steinrück
On the Adsorption of Ethylene on Ni(110)
in: M. Alnot, J. J. Ehrhardt, C. Launois, B. Mutaftschiev, and M.R. Temphre (Eds.),
Proc. Symposium on Surface Science
La Plagne, 1992, p. 276-279.
M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, B. Reichert, U. Birkenheuer, and N. Rösch
Ethylene on Ni(110). An Experimental and Theoretical Determination of the 2D Bandstructure
Phys. Rev. B 46 (1992) 1675-1686. [abstract, pdf (15.07.92)]
U. Birkenheuer, N. Rösch, S. B. Trickey, and J. Noffke
Structural Optimization and d-Band Holes in Cu Monolayers
Z. Physik B 83 (1991) 267-271. [abstract, pdf]

Semiconductor Surfaces

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Adsorbates:	C₂H₄, C₆H₆
Surfaces:	Si(001)

M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, W. Widdra, K. L. Kostov, T. Moritz, and D. Menzel
The Vibrational Structure of Benzene Adsorbed on Si(001)
J. Chem. Phys. 112 (2000) 2498-2506. [abstract, pdf (01.02.00)]
U. Birkenheuer, U. Gutdeutsch, and N. Rösch
Geometrical Structure of Benzene Adsorbed on Si(001)
Surf. Sci. 409 (1998) 213-228. [abstract, pdf (01.07.98)]
U. Birkenheuer, U. Gutdeutsch, N. Rösch, A. Fink, S. Gokhale, D. Menzel, P. Trischberger, and W. Widdra
Density Functional Investigation of the Geometric and Electronic Structure of Ethylene Adsorbed on Si(001)
J. Chem. Phys. 108 (1998) 9868-9876. [abstract, pdf (15.06.98)]
W. Widdra, A. Fink, S. Gokhale, P. Trischberger, D. Menzel, U. Birkenheuer, U. Gutdeutsch, and N. Rösch
One-Dimensional Delocalized Adsorbate Bloch States on a Semiconductor Surface: C₂H₄/Si(001)-(2x1)
Phys. Rev. Lett. 80 (1998) 4269-4272. [abstract, pdf (11.05.98)]
S. Gokhale, P. Trischberger, D. Menzel, W. Widdra, H. Dröge, H.-P. Steinrück, U. Birkenheuer, U. Gutdeutsch, and N. Rösch
Electronic Structure of Benzene Adsorbed on Single-Domain Si(001)-(2x1): A Combined Experimental and Theoretical Study
J. Chem. Phys. 108 (1998) 5554-5564. [abstract, pdf (01.04.98)]

Ionic Surfaces

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Adsorbates:	Pd, N₂, CO, NH₃
Defects:	alkaline impurities, oxygen vacancies
Surfaces:	a-Al₂O₃(0001), MgO(001), zeolites (pure and alkaline-exchanged)

V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, and N. Rösch
Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method
J. Phys. Chem. B 107 (2003) 2228-2241. [abstract, pdf (13.05.03)]
V. A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman, U. Birkenheuer, and N. Rösch
Density Functional Embedded Cluster Calculations on Lewis Acid Centers of the a-Al₂O₃(0001) Surface: Adsorption of a CO Probe
Int. J. Quantum Chem. 90 (2002) 386-402. [abstract, pdf (05.09.02)]
V. A. Nasluzov, V. V. Rivanenkov, A. B. Gordienko, K. N. Neyman, U. Birkenheuer, and N. Rösch
Cluster Embedding in an Elastic Polarizable Environment: Density Functional Study of Pd Atoms Adsorbed at Oxygen Vacancies of MgO
J. Chem. Phys. 115 (2001) 8157-8171. [abstract, pdf (01.11.01)]
G. N. Vayssilov, A. Hu, U. Birkenheuer, and N. Rösch
Dinitrogen as Probe Molecule of Alkali-Exchanged Zeolites - A Density Functional Study
J. Mol. Catal. A 162 (2000) 135-145. [abstract, pdf (20.11.00)]
E. Scorza, U. Birkenheuer, and C. Pisani
The Oxygen Vacancy at the Surface and in Bulk MgO: an Embedded-Cluster Study
J. Chem. Phys. 107 (1997) 9645-9658. [abstract, pdf (08.12.97)]
U. Birkenheuer, F. Corà, C. Pisani, E. Scorza, and G. Perego
Embedded-Cluster Study of Core-Level Binding Energies of Magnesium and Alkali Impurities at the Surface of MgO
Surf. Sci. 373 (1997) 393-408. [abstract, pdf (01.03.97)]
N. Rösch, K. M. Neyman, U. Birkenheuer, S. Krüger, and V. A. Nasluzov
Density Functional Cluster and Slab Model Studies of Catalyis-Relevant Adsorption Phenomena on Metal and Oxide Surfaces
Kinetics and Catalysis 37 (1996) 651-660, [abstract, pdf (09/10.96)]
Kinetika i Katalis 37 (1996) 699-709 (in russian). [pdf]
C. Pisani and U. Birkenheuer
Embedded-Cluster Approach to the Study of Catalytic Reactions in Zeolite Cavities
Int. J. Quantum Chem., Quantum Chem. Symp. 29 (1995) 221-234. [abstract]
U. Birkenheuer, J. C. Boettger, and N. Rösch
Charge Separation and Covalent Bonding in Metal Oxide Surfaces: A Local Density Study on the MgO(001) Surface
J. Chem. Phys. 100 (1994) 6826-6836. [abstract, pdf (01.05.94)]
N. Rösch, K. M. Neyman, and U. Birkenheuer
Density Functional Investigations of Adsorption at Metal Oxide Surfaces
in: H.-J. Freund and E. Umbach (Eds.),
Adsorption on Ordered Surfaces of Ionic Solids and Thin Films
Springer Series in Surface Sciences, Vol. 33 (Springer, Heidelberg, 1993) p. 206-218. [abstract, pdf]

Embedding Techniques

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V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, and N. Rösch
Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method
J. Phys. Chem. B 107 (2003) 2228-2241. [abstract, pdf (13.05.03)]
V. A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman, U. Birkenheuer, and N. Rösch
Density Functional Embedded Cluster Calculations on Lewis Acid Centers of the a-Al₂O₃(0001) Surface: Adsorption of a CO Probe
Int. J. Quantum Chem. 90 (2002) 386-402. [abstract, pdf (Aug.02)]
V. A. Nasluzov, V. V. Rivanenkov, A. B. Gordienko, K. N. Neyman, U. Birkenheuer, and N. Rösch
Cluster Embedding in an Elastic Polarizable Environment: Density Functional Study of Pd Atoms Adsorbed at Oxygen Vacancies of MgO
J. Chem. Phys. 115 (2001) 8157-8171. [abstract, pdf (01.11.01)]
U. Gutdeutsch, U. Birkenheuer, and N. Rösch
A Strictly Variational Procedure for Cluster Embedding Based on the Extended Subspace Approach
J. Chem. Phys. 109 (1998) 2056-2064. [abstract, pdf (08.08.98)]
U. Gutdeutsch, U. Birkenheuer, S. Krüger, and N. Rösch
On Cluster Embedding Schemes Based on Orbital Space Partitioning
J. Chem. Phys. 106 (1997) 6020-6030. [abstract, pdf (08.04.97)]
C. Pisani and U. Birkenheuer
VI. Unrestricted Hartree-Fock treatment of paramagnetic defects in non-magnetic crystals
Comp. Phys. Commun. 96 (1996) 152-166. [abstract, pdf (08.96)]
S. Krüger, U. Birkenheuer, and N. Rösch
Density Functional Approach to Moderately Large Cluster Embedding for Infinite Metal Substrates
J. Electr. Spectr. Relat. Phenom. 69 (1994) 31-42. [abstract, pdf (30.08.94)]

Density Functional Tools (and other things)

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U. Birkenheuer, A. B. Gordienko, V. A. Nasluzov, M. Fuchs-Rohr and N. Rösch
Model Density Approach to the Kohn-Sham Problem: An Efficient Extension of the Density Fitting Technique
Int. J. Quantum Chem. 102 (2005) 743-761. [abstract, pdf (Jan 2005)]
T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski, and N. Rösch
Implementation of a Quantum Mechanics/Molecular Mechanics Approach in the Parallel Density Functional Program ParaGauss and Applications to Model Copper Thiolate Clusters
Theo. Chem. Acc. 109 (2003) 285-297. [abstract, pdf (July 2003)]
A. Hu, M. Staufer, U. Birkenheuer, V. Igoshine, and N. Rösch
Analytical Evaluation of Pseudopotential Matrix Elements With Gaussian-Type Solid Harmonics of Arbitrary Angular Momentum
Int. J. Quantum Chem. 79 (2000) 209-221. [abstract, pdf (05.09.00)]
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, and N. Rösch
ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers
in: F. Keil, M. Mackens, H. Voß, and J. Werther (Eds.)
Scientific Computing in Chemical Engineering II
Vol. 1 Springer, Heidelberg, 1999, p. 66-73 [abstract, pdf]
U. Birkenheuer
Soft Symmetry Selection Rules in Photoemission Spectroscopy: The (1x2) Phase of Hydrogen Adsorbed on Ni(110)
J. Chem. Phys. 110 (1999) 7449-7456 [abstract, pdf (15.04.99)]
J. C. Boettger, J. R. Smith, U. Birkenheuer, N. Rösch, S. B. Trickey, J. R. Sabin, and S. P. Apell
Comment on "Extracting Convergent Surface Formation Energies From Slab Calculations" by V. Fiorentini and M. Methfessel
J. Phys.: Condens. Matt. 10 (1998) 893-894. [abstract, pdf (02.02.98)]
U. Birkenheuer, J. C. Boettger, and N. Rösch
Charge Separation and Covalent Bonding in Metal Oxide Surfaces: A Local Density Study on the MgO(001) Surface
J. Chem. Phys. 100 (1994) 6826-6836. [abstract, pdf (01.05.94)]

Program Packages

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U. Birkenheuer and D. Izotov
Projective Wannier-Boys localization (energy band disentanglement) implemented 2004
in V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, Ph. D'Arco and M. Llunel
CRYSTAL2003 User's Manual, Universit� di Torino, 2003.
M. von Arnim, U. Birkenheuer, D. Izotov and W. Alsheimer
Cluster-in-Solid Embedding (the CRYSTAL-MOLPRO Interface)
Max-Planck-Institut f�r Pysik komplexer Systeme, Dresden, 2002.
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, A. Hu, A. V. Matveev, A. M. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, and N. Rösch
ParaGauss 2.2 Users' Manual
Technische Universität München, 2001.
U. Birkenheuer and B. Adolph
LAPW7 (Wave functions on grids)
in P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka und J. Luitz
WIEN2k User's Guide, Vienna University of Technology, 2001.
C. Pisani, U. Birkenheuer, S. Casassa, and F. Corà
EMBED01 Users' Manual
Univerity of Torino, 2001.
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, and N. Rösch
ParaGauss 1.9 Users' Manual
Technische Universität München, 1998.
C. Pisani, U. Birkenheuer, F. Corà, R. Nada, and S. Casassa
EMBED96 Users' Manual
Univerity of Torino, 1996.

Uwe Birkenheuer birken@mpipks-dresden.mpg.de