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Prof. Dr. Peter A. Schwerdtfeger

Profile

Academic positionFull Professor
Research fieldsTheoretical Chemistry: Electron Structure, Dynamics, Simulation,Inorganic Molecular Chemistry,Theoretical Physics
Keywordsatomic and molecular physics, electronic structure theory, relativistic quantum theory, solid state chemistry and physics, structural chemistry

Current contact address

CountryNew Zealand
CityAuckland
InstitutionMassey University

Host during sponsorship

Prof. Dr. Graham Arthur BowmakerChemical Sciences, University of Auckland, Auckland 1
Prof. Dr. Gernot FrenkingFachbereich 15: Chemie, Philipps-Universität Marburg, Marburg
Start of initial sponsorship01/04/1987

Program(s)

1986Feodor Lynen Research Fellowship Programme
2010Humboldt Research Award Programme

Nominator's project description

Professor Peter Schwerdtfeger is an international authority in theoretical chemistry and theoretical physics, who has made major contributions to the development of relativistic pseudopotentials, the theory of electroweak interactions in molecules within a fully relativistic framework and spectroscopic properties of heavy-atom compounds. His research activities span a very broad range from parity violation in chiral molecules to theoretical studies of new materials from high-pressure solid-state simulations and the reactivity of organometallic compounds. In Germany, Professor Schwerdtfeger intends to collaborate with scientists in the area of heavy element chemistry and physics. One of his research projects together with Prof. Gernot Frenking includes heavy atom containing fullerenes to study novel properties for such materials.

Publications (partial selection)

2013Sebastian Riedel, Peter Schwerdtfeger: Beyond State 1. In: Nature Chemistry, 2013, 815-816
2013Florent Calvo, Elke Pahl, Michael Wormit, Peter Schwerdtfeger: Evidence for low temperature melting of mercury due to relativity. In: Angewandte Chemie International Edition, 2013, 7731-7734
2013S. Gohr, S. Grimme, T. Söhnel, B. Paulus, P. Schwerdtfeger: Pressure dependent stability and structure of carbon dioxide - a density functional study including long-range corrections. In: Journal of Chemical Physics, 2013, 174501-1-174501-8
2013Peter Schwerdtfeger, Lukas Wirz, James Avery: Program Fullerene - A Software Package for Constructing and Analyzing Structures of Regular Fullerenes. In: Journal of Computational Chemistry, 2013, 1508-1526
2013Tim Hangele, Michael Dolg, Peter Schwerdtfeger: Relativistic Energy-Consistent Pseudopotentials for Superheavy Elements 119 and 120 Including Quantum Electrodynamic Effects. In: Journal of Chemical Physics, 2013, 1508-1526
2013A. Borschevsky, M. Ilias, V. A. Dzuba, V. V. Flambaum, P. Schwerdtfeger: Relativistic study of the nuclear-anapole-moment effects in diatomic molecules. In: Physical Review A, 2013, 022125-1-022125-6
2013Daniel A. Götz, Rolf Schäfer, Peter Schwerdtfeger: The performance of density functional and wavefunction based methods for the 2D and 3D structures of Au10. In: Journal of Computational Chemistry, 2013, 1975-1981
2013B. Ostojić, P. Jensen, P. Schwerdtfeger, P. R. Bunker: The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr. In: Journal of Physical Chemistry A, 2013, 1975-1981
2012Susan Biering, Peter Schwerdtfeger: A comparative density functional study of the high-pressure phases of solid ZnX, CdX and HgX (X=O, S, Se and Te): Trends and relativistic effects. In: Journal of Chemical Physics, 2012, 034705-1-034705-17
2012Susan Biering, Peter Schwerdtfeger: A comparative density functional study of the low pressure phases of solid ZnX, CdX and HgX. Trends and relativistic effects. In: Journal of Chemical Physics , 2012, 034504-1-034504-15
2012T. Hangele, M. Dolg, M. Hanrath, X. Cao, H. Stoll, P. Schwerdtfeger: Accurate Relativistic Energy-Consistent Pseudopotentials for the Superheavy Elements 111 to 118 Including Quantum Electrodynamic Effects. In: Journal of Chemical Physics, 2012, 214105-1-214105-11
2012P. Schwerdtfeger, C. van Wüllen, J. R. Cheeseman: Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials. In: Journal of Chemical Physics, 2012, 014107-1-014107-8
2012F. Calvo, E. Pahl, P. Schwerdtfeger, F. Spiegelman: Diatomics-in-molecules modeling of many-body effects on the structure and thermodynamics of mercury clusters. In: Journal of Chemical Theory and Computation , 2012, 639-648
2012R. Tonner, P. Schwerdtfeger, A. L. May, J. D. Steill, G. Berden, J. Oomens, S. R. Campagna, R. N. Compton: Experimental and theoretical studies of tartaric acid dianion decomposition and stabilization by hydrogen bonding and sodium complexation. In: Journal of Physical Chemistry A , 2012, 4789-4800
2012X.-J. Liu, I. Hamilton, R. P. Krawczyk, P. Schwerdtfeger: Free Helical Gold Nanowires: A Relativistic Density Functional Study. In: Journal of Computational Chemistry, 2012, 311-318
2012A. W. Hauser, J. Schrier, P. Schwerdtfeger: Helium tunneling through nitrogen-functionalized graphene pores. In: Journal of Physical Chemistry C , 2012, 10819-10827
2012Andreas Hauser, Peter Schwerdtfeger: Methane-selective nanoporous graphene membranes for gas purification. In: Physical Chemistry Chemical Physics, 2012, 3292-3298
2012Andreas Hauser, Peter Schwerdtfeger: Nanoporous graphene membranes for efficient 3He/4He separation. In: Journal of Physical Chemistry Letters, 2012, 209-213
2012A. Borschevsky, M. Ilias, V. A. Dzuba, K. Beloy, V. V. Flambaum, P. Schwerdtfeger: Nuclear-spin dependent parity violation in diatomic molecular ions. In: Physical Review A, 2012, 050501-1-050501-4
2012Jonas Wiebke, Peter Schwerdtfeger, Elke Pahl: Sensitivity of the Thermal And Acoustic Virial Coefficients of Argon to the Argon Interaction Potential. In: Journal of Chemical Physics, 2012, 064702-1-064702-8
2012A. Borschevsky, M. Ilias, V. A. Dzuba, K. Beloy, V. V. Flambaum, P. Schwerdtfeger: The P-odd interaction constant WA from relativistic ab initio calculations of diatomic molecules. In: Physical Review A, 2012, 052509-1-052509-2
2012B. Ostojić, P. R. Bunker, P. Schwerdtfeger, A. Gertych, P. Jensen: The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states X 1Σg+ and ã 3Σu+ . In: Journal of Molecular Structure, 2012, 101-107
2012J. Wiebke, E. Pahl, P. Schwerdtfeger: Up To Fourth Virial Coefficients From Simple And Efficient Internal-Coordinate Sampling: Application To Neon. In: Journal of Chemical Physics, 2012, 014509-1-014509-7
2012Peter Schwerdtfeger: Von den alten zu den neuen Ängsten. In: Dietmar Goltschnigg, Angst - Lähmender Stillstand und Motor des Fortschritts. Stauffenberg Verlag, 2012. 165-171
2011P. Schwerdtfeger, B. Assadollahzadeh, J. R. Cheeseman, U. Rohrmann, R. Schäfer: Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments - Test calculations for Au, AuF and Sn_n cluster (n ≤ 20). In: Journal of Chemical Physics, 2011, 204102-1-204102-11
2011Susan Biering, Peter Schwerdtfeger: High-pressure transitions in bulk mercury: A density functional study. In: Theoretical Chemistry Accounts, 2011, 455-462
2011Ralf Tonner, Gernot Frenking, Matthias Lein, Peter Schwerdtfeger: Packed to the Rafters – Filling up C60 with Rare Gas Atoms. In: ChemPhysChem, 2011, 2081-2084
2011Peter Schwerdtfeger: The Pseudopotential Approximation in Electronic Structure Theory. In: ChemPhysChem, 2011, 3143-3155