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Atomistic Simulation Centre (ASC)

Modelling Matter at the Atomic Scale

School of Mathematics and Physics, Queen's University Belfast

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Jorge Kohanoff

Professor in Applied Mathematics and Theoretical Physics

Address

Room 01.014, David Bates building (DBB)
Atomistic Simulation Centre
School of Mathematics and Physics
Queen's University Belfast
University Road
Belfast BT7 1NN
Northern Ireland

Tel: +44 (0) 28 9097 6032
Fax: +44 (0) 28 9097 3110
Email: j.kohanoff@qub.ac.uk

Teaching Material

Primary Interests

  • Computer simulation and electronic structure calculations in Condensed Matter, Chemical, and Biological Physics
  • Materials under irradiation
  • Materials under extreme conditions (high pressures and temperatures)
  • Chemical reactivity and proton transfer processes
  • Scientific software development

Current Interests

  • Radiation damage in biological systems
    With Maeve Smyth, Bin Gu, Emilio Artacho, Fred Currell, David Timson, Eric Suraud and Rodolphe Vuilleumier

  • Irradiation of ices on interstellar dust grains
    With Emmet McBride, Tom Millar, Tom Field and Bob McCullough

  • Irradiation of nuclear materials
    With Alfredo Correa, Alfredo Caro, Daniel Sanchez-Portal and Emilio Artacho

  • Development of tight-binding models for chemical reactivity in condensed phases
    With Tony Paxton, Sasha Lozovoi and Terence Sheppard

  • Hydrogen-bonded ferroelectrics
    With Giuseppe Colizzi, Sergio Koval, Jorge Lasave, Ricardo Migoni, and Erio Tosatti

  • Modelling and simulation of ionic liquids
    With Tristan Youngs, Carlos Pinilla, Mario Del Popolo, Claudio Margulis and Ruth Lynden-Bell

  • Electronic structure calculations with quantum nuclei

    • Ab initio and model Hamiltonian path integral simulations in quantum statistical mechanics

    • Wave function methods for nuclei combined with DFT for electrons
      With N. Gidopoulos, Ivan Scivetti, Alfredo Caro and David Hughes

Expertise in numerical techniques

  • First-principles Molecular Dynamics and Monte Carlo
  • Hybrid quantum/classical simulations
  • Path integral Monte Carlo
  • Wave packet propagation
  • First-principles path integral simulations
  • Electronic structure:
    • Pseudopotential PW
    • Gaussians
    • Pseudopotential LCAO (and order N)

Recent Publications