Duy Le

Research Scientist
QUANTUM ESPRESSO with Atomic Simulation Environment (06/19/2013)
Description of the PWscfInput class, which was designed to simplify the process of making inputs for QUANTUM ESPRESSO utilizing Atomic Simulation Environment (ASE).
Read complex arrays from Fortran binary file with Python (06/14/2013)
An efficient and simple trick for using Python to read complex data from unformatted binary file generated by Fortran. This trick used 0.07 second to read a complex array of 1 million elements.
Selected Publications
Pt-dipyridyl tetrazine metal-organic network on the Au(100) surface: insights from first principles calculations
D. Le and T. S. Rahman
Faraday Discuss 204, 83-95 (2017)
Single-Layer MoS2 with Sulfur Vacancies: Structure and Catalytic Application
D. Le, T. B. Rawal and T. S. Rahman
The Journal of Physical Chemistry C 118, 5346-5351 (2014)
Joined edges in MoS2: metallic and half-metallic wires
D. Le and T. S. Rahman
Journal of Physics: Condensed Matter 25, 312201 (2013)
Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations
D. Le, D. Z. Sun, W. H. Lu, L. Bartels and T. S. Rahman
Physical Review B 85, 075429 (2012)
The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface
D. Le, M. Aminpour, A. Kiejna and T. S. Rahman
Journal of physics: Condensed matter 24, 222001 (2012)
Reactivity of the Cu2O(100) surface: Insights from first principles calculations
D. Le, S. Stolbov and T. S. Rahman
Surface Science 603, 1637-1645 (2009)
Department of Physics, University of Central Florida
4111 Libra Drive - Physical Sciences Bldg. 430 - Orlando, FL 32816-2385
Fax: 407-823-5112 Email: duy.le[at]ucf.edu