Dr Elke Pahl staff profile picture

Contact details +64 (09) 414 0800  ext. 43616

Dr Elke Pahl

Senior Lecturer

INMS - Physics

Research Expertise

Research Interests

melting transitions in few-atom clusters and solid stae, parallel tempering Monte Carlo method, equations of states, high-pressure chemistry/physics  

Research Opportunities

  • PhD position in Computational Chemistry/Physics  (01/09/2014) Computer simulations: Melting of atomic/molecular systems

Area of Expertise

Field of research codes
Atomic and Molecular Physics (020201): Atomic, Molecular, Nuclear, Particle and Plasma Physics (020200):
Chemical Science (030000):
Condensed Matter Modelling and Density Functional Theory (020403): Condensed Matter Physics (020400): Physical Sciences (020000):
Quantum Chemistry (030701): Statistical Mechanics in Chemistry (030704): Theoretical and Computational Chemistry (030700)

Research Projects

Summary of Research Projects

Position Current Completed
Project Leader 1 2

Research Outputs

Journal

Jerabek, P., Smits, O., Pahl, E., & Schwerdtfeger, P. (2018). A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer. Molecular Physics. 116(1), 1-8
[Journal article]Authored by: Jerabek, P., Pahl, E., Schwerdtfeger, P.
Steenbergen, KG., Mewes, JM., Pašteka, LF., Gäggeler, HW., Kresse, G., Pahl, E., . . . Schwerdtfeger, P. (2017). The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory. Physical Chemistry Chemical Physics. 19(48), 32286-32295
[Journal article]Authored by: Mewes, J., Pahl, E., Schwerdtfeger, P.
Schwerdtfeger, P., Steenbergen, KG., & Pahl, E. (2017). Relativistic coupled-cluster and density-functional studies of argon at high pressure. Physical Review B. 95(21)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Steenbergen, KG., Pahl, E., & Schwerdtfeger, P. (2017). Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K. Journal of Physical Chemistry Letters. 8(7), 1407-1412
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Schwerdtfeger, P., Tonner, R., Moyano, GE., & Pahl, E. (2016). Towards J/mol Accuracy for the Cohesive Energy of Solid Argon. Angewandte Chemie - International Edition. 55(40), 12200-12205
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Senn, F., Wiebke, J., Schwerdtfeger, P., & Pahl, E. (2015). Long-range contributions for the use of truncated pair potentials of molecular systems - Application to nitrogen N<inf>2</inf>. Molecular Physics. 113(13-14), 1585-1589
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Boekfa, B., Pahl, E., Gaston, N., Sakurai, H., Limtrakul, J., & Ehara, M. (2014). C-Cl bond activation on Au/Pd bimetallic nanocatalysts studied by density functional theory and genetic algorithm calculations. Journal of Physical Chemistry C. 118(38), 22188-22196
[Journal article]Authored by: Pahl, E.
Senn, F., Wiebke, J., Schumann, O., Gohr, S., Schwerdtfeger, P., & Pahl, E. (2014). Melting of "non-magic" argon clusters and extrapolation to the bulk limit. Journal of Chemical Physics. 140(4)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Wormit, M., Hellmann, R., Pahl, E., & Schwerdtfeger, P. (2014). Can an ab initio three-body virial equation describe the mercury gas phase?. Journal of Physical Chemistry B. 118(12), 3392-3400
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Pahl, E., & Schwerdtfeger, P. (2013). Melting at high pressure: Can first-principles computational chemistry challenge diamond-anvil cell experiments?. Angewandte Chemie - International Edition. 52(50), 13202-13205
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Calvo, F., Pahl, E., Wormit, M., & Schwerdtfeger, P. (2013). Evidence for low-temperature melting of mercury owing to relativity. Angewandte Chemie - International Edition. 52(29), 7583-7585
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Senn, F., Pahl, E., & Schwerdtfeger, P. (2013). Communication: Ab initio Joule-Thomson inversion data for argon. Journal of Chemical Physics. 138(7)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Pahl, E., & Schwerdtfeger, P. (2012). Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential. Journal of Chemical Physics. 137(6)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Pahl, E., & Schwerdtfeger, P. (2012). Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: Application to neon. Journal of Chemical Physics. 137(1)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Calvo, F., Pahl, E., Schwerdtfeger, P., & Spiegelman, F. (2012). Diatomics-in-molecules modeling of many-body effects on the structure and thermodynamics of mercury clusters. Journal of Chemical Theory and Computation. 8(2), 639-648
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Schwerdtfeger, P., Moyano, GE., & Pahl, E. (2011). An atomistic fourth-order virial equation of state for Argon from first principles calculations. Chemical Physics Letters. 514(1-3), 164-167
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Wiebke, J., Schwerdtfeger, P., Moyano, GE., & Pahl, E. (2011). An atomistic fourth-order virial equation of state for Argon from first principles calculations. CHEMICAL PHYSICS LETTERS. 514(1-3), 164-167
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., Figgen, D., Borschevsky, A., Peterson, KA., & Schwerdtfeger, P. (2011). Accurate potential energy curves for the group 12 dimers Zn<inf>2</inf>, Cd<inf>2</inf>, and Hg<inf>2</inf>. Theoretical Chemistry Accounts. 129(3-5), 651-656
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., Figgen, D., Thierfelder, C., Peterson, KA., Calvo, F., & Schwerdtfeger, P. (2010). A highly accurate potential energy curve for the mercury dimer. Journal of Chemical Physics. 132(11)
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., Calvo, F., & Schwerdtfeger, P. (2009). The importance of accurate interaction potentials in the melting of argon nanoclusters. International Journal of Quantum Chemistry. 109(9), 1812-1819
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., Calvo, F., Koči, L., & Schwerdtfeger, P. (2008). Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations. Angewandte Chemie - International Edition. 47(43), 8207-8210
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., & Birkenheuer, U. (2006). Frozen local hole approximation. JOURNAL OF CHEMICAL PHYSICS. 124(21),
[Journal article]Authored by: Pahl, E.
Pahl, E., & Prezhdo, OV. (2002). Extension of quantized Hamilton dynamics to higher orders. Journal of Chemical Physics. 116(20), 8704-8712
[Journal article]Authored by: Pahl, E.

Book

Pahl, E., & Schwerdtfeger, P, . (2010). Mercury: From Atoms to Solids. In KD. Sattler (Ed.) Handbook of Nanophysics - (seven Volume Set). (pp. 3-1 - 3-13). : CRC
[Chapter]Authored by: Pahl, E.

Conference

Jerabek, P. (2017, November). Is element 118 still a gas? Predicting properties of elusive elements with computational methods. Presented at Alexander von Humboldt Kolleg. Wellington.
[Conference Oral Presentation]Authored by: Jerabek, P.Contributed to by: Pahl, E., Schwerdtfeger, P.
Jerabek, P., Smits, ., Peterson, ., Pahl, ., & Schwerdtfeger, . (2017). Oganesson: Rare Gas or not? Monte-Carlo Melting Simulations of Heavy and Super-heavy Group-18 Elements. Poster session presented at the meeting of WATOC 2017. Munich (Germany)
[Conference Poster]Authored by: Jerabek, P., Pahl, E., Schwerdtfeger, P.
Jerabek, P., Smits, ., Peterson, ., Pahl, ., & Schwerdtfeger, . (2017, September). How relativistic effects influence thermodynamic and solid-state properties – A case study on Oganesson. Presented at REHE-2017. Marburg an der Lahn (Germany).
[Conference Oral Presentation]Authored by: Jerabek, P., Pahl, E., Schwerdtfeger, P.
Pahl, E., Schwerdtfeger, P., Calvo, F., & Wormit, M. (2014, September). Melting of Mercury by parallel tempering Monte Carlo Simulations. Presented at REHE - International Conference on Relativistic Effects in Heavy-Element Chemisrty and Physics. Bratislava, Slovakia.
[Conference Oral Presentation]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., Calvo, F, ., & Schwerdtfeger, P, . (2011, February). Toward the melting of mercury: A challenge to computational chemistry. Presented at AMN-5. Wellington.
[Conference Oral Presentation]Authored by: Pahl, E.
Pahl, E., Wiebke, J., Calvo, F., & Schwerdtfeger, P. (2011, July). Toward the melting of mercury: A challenge to computational chemistry. Presented at World Association of Theoretical and Computational Chemists. Santiago de Compostela, Spain.
[Conference Oral Presentation]Authored by: Pahl, E.
Schwerdtfeger, P., Pahl, E., & Hermann, A.(2011, March). Toward an accurate description of rare gas solids. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 0065-7727.
[Conference]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E. (2010, October). Melting of Nanocluster. Presented at Clusterday 2010. Picton.
[Conference Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2010, February). Towards accurate melting temperatures from ab initio Monte Carlo simulations: from nano clusters to the bulk. Presented at 34th Annual Condensed Matter and Material Meeting. Waiheke, Auckland, New Zealand.
[Conference Oral Presentation]Authored by: Pahl, E.
Pahl, E., Calvo, F, ., & Schwerdtfeger, P, . (2009). Towards accurate melting temperatures from ab initio Monte Carlo simulations: from nano clusters to the bulk. Poster session presented at the meeting of 13th ICQC. Helsinki, Finland
[Conference Poster]Authored by: Pahl, E.
Pahl, E. (2009, February). Towards accurate melting temperatures from ab initio Monte Carlo simulations: from nano clusters to the bulk. Presented at AMN4. University of Otago, Dunedin.
[Conference Oral Presentation]Authored by: Pahl, E.
Pahl, E., Calvo, F., & Schwerdtfeger, P. (2008). Melting of Nano Clusters using Adaptive Exchange Monte Carlo Simulations. Poster session presented at the meeting of World Association of Theoretical and Computational Chemists, Sydney, 2008
[Conference Poster]Authored by: Pahl, E.
Pahl, E. (2007, September). Calculation of band structures using wave-function based correlation methods. Presented at Local Correlation Methods: From Molecules to Crystals. Max-Planck Institute for Physics of Complex Systems, Dresden, Germany.
[Conference Oral Presentation]Authored by: Pahl, E.
Pahl, E., Calvo, F., & Schwerdtfeger, P. (2007, December). Melting of nano clusters. Presented at Mathematical and Computational Nanoscience 2007. Victoria University of Wellington, Wellington, NZ.
[Conference Oral Presentation]Authored by: Pahl, E., Schwerdtfeger, P.
Pahl, E., & Birkenheuer, U. (2006, December). Calculation of band structures using wave-function based correlation methods. Presented at New Zealand Institute of Chemistry (NZIC) 2006 Conference - Back to Basics: From Small Molecules to Materials and Surfaces. Rotorua, NZ.
[Conference Oral Presentation]Authored by: Pahl, E.
Pahl, E., & Birkenheuer, U. (2006). Calculation of band structures using wave-function based correlation methods. In Back to the Basics: From Small Molecules to Materials and Surfaces: Proceedings of the New Zealand Institute of Chemistry (NZIC) 2006 Conference, Volume I(pp. 171 - 173). : New Zealand Institute of Chemistry
[Conference Abstract]Authored by: Pahl, E.
Pahl, E., & Birkenheuer, U. (2005). Frozen local hole approximation. Poster session presented at the meeting of 41st Symposium fur Theoretische Chemie (STC 2005). Innsbruck, Austria
[Conference Poster]Authored by: Pahl, E.
Pahl, E., Prezhdo, OV., & Pereverzev, YV. (2001). Quantized Hamilton dynamics. In Proceedings of the March Meeting of the American Physical Society: American Physical Society [online]
[Conference Abstract]Authored by: Pahl, E.

Other

Pahl, E., Calvo, F, ., & Schwerdtfeger, P, . (2011, February). Toward the Melting of mercury: A challenge to computational chemistry. In AMN5, Wellington.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2011, September). Toward the melting of Hg: A challenge to Computational Chemistry. In Victoria Univeristy Wellington.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2010, April). Melting of weakly bound nanoclusters and extrapolation to the bulk. In University of Madrid.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2009, July). Towards accurate melting temperatures from ab initio Monte Carlo simulations: from nanoclusters to the bulk. In University of Bratislava.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2008, April). Melting of nanoclusters. In University of Stuttgart.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2008, April). Melting of nanoclusters. In Freie Universitaet Berlin.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2006, April). Calculation of Correlated Band Structures. In Max-Planck Institue for the Physics of Complex Systems, Dresden.
[Oral Presentation]Authored by: Pahl, E.
Pahl, E. (2006). Correlated band structures with wave-function based ab initio methods. Presented at Massey University, Auckland, NZ.
[Oral Presentation]Authored by: Pahl, E.

Supervision and Teaching

Summary of Doctoral Supervision

Position Current Completed
Supervisor 1 0
Co-supervisor 4 2

Courses Coordinated

Current Doctoral Supervision

Supervisor of:

Co-supervisor of:

  • Ray Yang - Doctor of Philosophy
    Full Configuration Interaction Quantum Monte Carlo (FCIQMC) Calculations on Bosonic Systems
  • Antony Burrows - Doctor of Philosophy
    Towards Fast Converging Lattice Sums
  • Odile Rosette Smits - Doctor of Philosophy
    Phase Transitions in Rare Gas Systems Under High Pressure
  • Lukas Trombach - Doctor of Philosophy
    From clusters to solids

Completed Doctoral Supervision

Co-supervisor of:

  • 2017 - Jayson Cosme - Doctor of Philosophy
    Non-Equilbrium Dynamics from Few-to-Many Body Systems
  • 2015 - Lukas Wirz - Doctor of Philosophy
    Graph Theoretic and Electronic Properties of Fullerenes and Biasing Molecular Modelling Simulations with Experimental Residual Dipolar Couplings

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