Distinguished Professor Peter Schwerdtfeger staff profile picture

Contact details +64 (09) 414 0800  ext. 43508

Distinguished Professor Peter Schwerdtfeger

Distinguished Professor

New Zealand Institute for Advanced Study

Research Expertise

Research Interests

Theoretical and Computational chemistry and Physics


Health and Well-being

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 Physics (020400): Physical Sciences (020000):
Quantum Chemistry (030701):
Quantum Physics (020600): Surfaces and Structural Properties of Condensed Matter (020406):
Theoretical and Computational Chemistry (030700)

Research Projects

Summary of Research Projects

Position Current Completed
Project Leader 2 16

Current Projects

Project Title: Putting the squeeze on atoms and molcules: accurate quantum simulations of atomic and molecular phases under high pressure and temperatures

Date Range: 2015 - 2018

Funding Body: Royal Society of New Zealand

Project Team:

Completed Projects

Project Title: The variation of fundamental constants in space-time

Fundamental constants like the speed of light c, the Planck constant h or the gravitational constant G play defining roles in physics and chemistry. Modern theories attempting to unify all four fundamental forces of nature suggest that all fundamental constants may vary in space and time. The search for such small variations currently constitutes one of the most exciting areas of modern physics. This area of research is motivated by new theories unifying gravity with the other three fundamental interactions, as well as by a number of cosmological models. From atomic clock experiments we already know that the variation of the fine structure constant Äá/á is less than 10-16 per year, and the variation in the electron to proton mass ratio Äì/ì (ì=me/mp) is similarly small with less than 10-15 per year. Quasar and Big Bang nucleosynthesis data gave hints for non-zero variations which, however, have not been confirmed yet. For further progress in this area it is important to find enhanced effects in the variation of fundamental constants. We therefore want to find suitable atoms or molecules to perform high-precision relativistic quantum theoretical calculations, and stimulate new searches of the variation effects both in cosmic and laboratory molecular spectra.
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Date Range: 2009 - 2011

Funding Body: Marsden Fund - Full

Project Team:

Project Title: Chemistry at extreme conditions: Materials at ultra-high pressures from first principles quantum theoretical methods

Life is limited to a rather narrow range of temperatures and pressures. It is therefore of no surprise that modern chemistry and physics is usually focused around 'normal' conditions with moderately elevated temperatures and pressures. Recent advances in high-pressure physics have made it possible to study materials at ultra-high pressures of up to 400 GPa and temperatures of up to 4000 K. Outside the laboratory, such extreme conditions are only reached in detonations of highenergy materials, in the interior of planets or in comet collisions. At ultra-high pressures the energy applied through pressure-induced volume contraction reaches into the typical energies of chemical bonds. At such extreme conditions chemical bonds break and new ones are formed, leading to interesting and new materials or phases. With the pressure-induced decrease of inter-atomic distances both electronic and structural modifications can lead to new electronic and magnetic properties. Thus materials chemistry under ultra-high pressure is an important new research area, opening up exciting new routes for stabilizing novel and interesting materials or original structures of different compounds. Our research will focus on materials under high-pressure by using firstprinciples relativistic quantum mechanical methods to study new phases and accompanying electronic properties.
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Date Range: 2008 - 2011

Funding Body: Marsden Fund - Full

Project Team:

Supervision and Teaching

Summary of Doctoral Supervision

Position Current Completed
Supervisor 4 9
CoSupervisor 9 0

Current Doctoral Supervision

Supervisor of:

CoSupervisor of:

  • Edison Florez Hincapie - PhD
    Melting simulations of molecular systems
  • Ossama Yahiaoui - PhD
    Synthesis and Analysis of Multi-Substituted Bullvalenes
  • Odile Rosette Smits - PhD
    Phase Transitions in Rare Gas Systems Under High Pressure
  • Cong Yao - PhD
    Minimisation of mean distortions and Teichmuller Theory
  • Ashar Jamil Malik - PhD
    Exploring Deep Phylogenies Using Protein Structures
  • William Irvine - PhD
    Molecular Dynamics Simulations of Protein-Membrane Interactions Focusing on PI3Ká and Its Oncogenic Mutants
  • Ivan Welsh - PhD
    On Using Automated Algorithms to Parameterise Molecules for Molecular Dynamics Simulations and Investigating Suitable Ensembles for the Simulation of Naphthalimide Monolayers
  • Sophie Shamailov - PhD
    Quantum description of dark solitons in one-dimensional quantum gases

Completed Doctoral Supervision

Supervisor of:

  • 2015 - Lukas Nico Wirz - PhD
    Graph Theoretic and Electronic Properties of Fullerenes and Biasing Molecular Modelling Simulations with Experimental Residual Dipolar Couplings
  • 2015 - Mustafa Hasanbulli - PhD
    Confined Atomic Systems
  • 2011 - Susan Biering - PhD
    The unusual structure of the mercury chalcogenides: Relativistic effects in the solid state
  • 2010 - Christian Thierfelder - PhD
    A relativistic treatment of atoms and molecules: From relativity to electroweak interaction
  • 2009 - Andreas Hermann - PhD
    Ab initio calculations of water and ice: Structural, electronic, and optical properties
  • 2008 - Brian Michael Vest - PhD
    The electronic, structural and magnetic properties of the Chromium Dihalides: From the gas-phase to the solid-state
  • 2008 - Behnam Assadollahzadeh - PhD
    A Systematic Search for the Global Minimum structures of Cs, Sn and Au clusters and corresponding electronic properties.
  • 2005 - Miss Nicola Gaston - PhD
    Mercury Clusters - From van der Waals Molecules to the Metallic Solid
  • 2005 - Mr Ivan Lim - PhD
    Static Electric Dipole Polarizabilities of Atoms and Molecules.

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