Atomistic Simulation Centre

Jorge Kohanoff

Professor in Applied Mathematics and Theoretical Physics

Address

Teaching Material

• Electronic structure calculations and ab initio Molecular Dynamics

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