Office: Room 301, Kathleen Lonsdale Building, UCL
Tel: +44 (0) 20 7679 7909
Fax: +44 (0) 20 7679 3356
I currently work towards a better understanding of the combined role of
nuclear quantum effects,
and van Der Waals (dispersion) forces.
I use the VASP code which has been modified for path-integral molecular dynamics.
- Density functional theory (DFT),
- Path-integral molecular dynamics (PIMD),
- Quantum tunneling of small nuclei in reactions,
- Simulations with the CASTEP and VASP plane wave DFT codes.
- "Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)",
E. R. M. Davidson, Ali Alavi, and Angelos Michaelides,
Phys. Rev. B. 81 153410
- "Introducing k-point parallelism into VASP",
A. Maniopoulou, E. R. M. Davidson, R. Grau-Crespo, A. Walsh, I. J. Bush, C. R. A. Catlow and S. M. Woodley,
Comput. Phys. Commun. 183 1696 (2012)
Here are a few of the posters I have made for my research.
Here are some photographs I've taken at conferences,
or even in and around London. I'll add more here
each time I travel. Enjoy!
ICTP May 2010 Nanoscience school (Trieste)
APS March 2010 meeting (Portland, OR)
Windermere Water Workshop January 2009 (Lake District)