Dr Elke Pahl staff profile picture

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

Dr Elke Pahl

Senior Lecturer

Institute of Natural and Mathematical Sciences

Research topics in my group span a wide range of topics from Solid State Physics to Computational Chemistry, going from nano-clusters to solid-state properties, from atomic to molecular systems. A particular focus is the study of melting under ambient and extreme conditions (ultra high pressures and magnetic fields) using Monte-Carlo or molecular-dynamic simulations. Further topics are highly accurate calculations of cohesive energies of solids, computation of cohesive energies via lattice sums and the extension and implementation of the Full Configuration Interaction Monte Carlo method of bosonic systems, a stochastic approach to finding ground states of quantum systems. 

Professional

Contact details

  • Ph: 94140800 43616
    Location: EC1.11, Bob-Tindall building, Oteha Rohe
    Campus: Auckland

Prizes and Awards

  • Massey University Women's award ($9,979) - Massey University Research Fund (2014)
  • Second Dumont d'Urville fellowship awarded in 2010, jointly with Florent Calvo (France) and Peter Schwerdtfeger (Auckland) on 'Modeling the structure and thermodynamics of mercury nanoclusters across the van der Waals to covalent and metallic transitions' as a result of the success of the first one. The collaboration with the French lab (CRE10) was intensified by several joint visits in France and Auckland. One new publication has been published in 2012 (J. Chem. Theory Comput.,doi: 10.1021/ct200846a), two further publications are in preparation at present. - (2010)
  • Awarded Dumont d'Urville fellowship in 2008, jointly with Florent Calvo (France) and Peter Schwerdtfeger (Auckland), financed by the Ministries of Science, Research and Technology of New Zealand and France on the project 'Melting of mercury nanoclusters: Modeling and simulation'. This established a fruitful collaboration with Florent Calvo (CRE10) by funding three research visits to and from France and resulted in several publications in high-impact journals (NO1,NO2,O01). - (2007)

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

Smits, OR., Jerabek, P., Pahl, E., & Schwerdtfeger, P. (2018). A Hundred-Year-Old Experiment Re-evaluated: Accurate AbInitio MonteCarlo Simulations of the Melting of Radon. Angewandte Chemie - International Edition.
[Journal article]Authored by: Pahl, E., Schwerdtfeger, P.
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: 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: 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]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: 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: 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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