
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:
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 SanchezPortal and Emilio Artacho
 Development of tightbinding models for chemical reactivity in condensed phases
With Tony Paxton, Sasha Lozovoi and Terence Sheppard
 Hydrogenbonded 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 LyndenBell
 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
 Firstprinciples Molecular Dynamics and Monte Carlo
 Hybrid quantum/classical simulations
 Path integral Monte Carlo
 Wave packet propagation
 Firstprinciples path integral simulations
 Electronic structure:
 Pseudopotential PW
 Gaussians
 Pseudopotential LCAO (and order N)

