Dr Pierre-Francois (Titou) Loos

ARC Research Fellow
Building 138
 +61 2 61258716





From 2005-2008 Pierre completed his Ph.D. in Theoretical and Computational Chemistry at the University of Nancy, France under the supervision of Prof. Xavier Assfeld, his dissertation was awarded the best PhD in Molecular Physics and Chemistry. In 2008-2012 he was awarded an ARC Fellowship for post doctoral studies at the Research School of Chemistry, ANU under Professor Peter Gill. More recently in 2012 Pierre was awarded an ARC Discovery Early Career Researcher Award.


Research interests

Quantum Monte Carlo methods

  • Study of many-electron quantum rings using variational and diffusion Monte Carlo methods
  • Understanding of nodal surfaces in fermionic systems
  • Spin-polarized uniform electron gas: cube-based and spherically-confined models:
  • Study of correlation effects
  • Closed-form expression of the high-density energy coefficients

Two-electron systems

  • Quasi-exactly solvable models
  • High-density correlation energy
  • Analysis of the large-dimension limit
  • Intracule Functional Theory:
  • Development of intracule functional-based methods to address the electron correlation problem

Development of Quantum Mechanics/Molecular Mechanics methods within the Local Self-Consistent Field framework

  • Methods to treat the QM/MM frontier
  • Implementation of analytical second derivative for Hartree-Fock and Kohn-Sham calculations
  • Implementation of analytical first derivative for MP2 calculations

Biological systems

  • Core-ionized and core-excited states
  • Time-Dependent DFT calculations coupling with QM/MM methods
  • Polypeptide secondary structures
  • DNA damage process
  • Disulfide electron attachment
  • Ruthenium complexes interlaced in DNA

Investigation of the geometries and spectroscopic properties (UV/Vis and IR spectra) of organic dyes

  • Self-Consistent reaction field calculations (polarizable continuum and multipolar methods)
  • Vibrational and time-dependent DFT calculations

Updated:  27 April 2018/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC