Energetics, kinetics and dynamics involved in formation/growth/reaction of low-dimensional functional materials and the materials’ novel properties studied using computational and experimental approaches. The theoretical and computational approaches adopted include optimization algorithms, molecular dynamics simulations and Monte Carlo methods, based on multi-level theories ranging from molecular mechanics, semiempirical theories, to first-principles theories. Recent research focus is on nanoscience, including interactions of nanomaterials with chemical, biological, and medical systems, aiming at promoting the applications of nanostructured materials in energy-related and chemical, biological, medical, and environmental areas. Developments of related theories and methodologies.
(i) 3 PC clusters for parallel computations
a) 26 CPUs (2.8GHz with HT Technology); b) 8 CPUs (2.45GHz); c) 12 CPUs (2.2GHz; AMD Opteron 64-bit)
(ii) User of a supercomputer SGI Alitx,with 64 x Intel Itanium2 1.5GHz, 128GB Main Memory, and OS - 64bit SuSE Enterprise Server Linux
(iii) User of a cluster containing 2,048 cores within 256 Dell PowerEdge M600 blade compute nodes, three PowerEdge 2950 I/O nodes and two PowerEdge 1950 login/management nodes. All compute nodes are connected via the InfiniBand(IB) interconnect: http://www.sci.hkbu.edu.hk/hpccc/sciblade/
(i) Geometric and electronic structures: Hartree-Fock, DFT, MP2
(ii) Molecular dynamics: FFMD, TBMD, DFTBMD, DFMD
(iii) Chemical reaction – kinetic theories: RRKM, TST, Polyrate
(iv) Optical properties - excited states: Time-dependent Hartree-Fock/DFT
(v) Electrical properties - transport: Orthodox theory, non-equilibrium Green function
Editor or Editorial Membership
- Member of Editorial Board of Journal of Theoretical and Computational Chemistry (JTCC) since 2007.
- Member of Editorial Board of Journal of Cluster Science (for a three-year term beginning January 2014).
- Member of Advisory Editorial Board of Chemical Physics (for a three-year term beginning November 2014).
- Member of Editorial Board of Scientific Reports (for a two-year term beginning January 2015).
- Associate Editor of Journal of Electronic Materials (for a two-year term beginning February 2015).
- Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC)
- International Conference on Interdisciplinary Nanoscience for Energy, Life and Environment (INELE 2013)
- International Workshop on Computational Science and Engineering (IWCSE 2014)
- International Conference on Superlattices, Nanostructures and Nanodevices (ICSNN 2016)
Services outside CityU
- President (2013-2017) of Physical Society of Hong Kong (PSHK)
- Council Member (2017-2019) of Association of Asia Pacific Physical Societies (AAPPS)