Computational Materials Science
The goal of our research is to computationally design materials with desired properties for target applications.
Through the portal of computer simulations we gain access to the vast configuration space of materials structure and composition. We can explore the uncharted territories of materials that have not been synthesized yet and predict their properties from first principles, based solely on the knowledge of their elemental composition and the laws of quantum mechanics.
To navigate the configuration space we use genetic algorithms, steered to the most promising regions by the evolutionary principle of survival of the fittest. We develop a massively parallel genetic algorithm code, GAtor, and run it on some of the world’s most powerful supercomputers. We apply our methods to study functional nano-structured interfaces in organic and hybrid solar cells, molecular crystals, layered materials, and cluster-based nanocatalysts.
|Bier, Manny||Graduate Studentfirstname.lastname@example.org|
|Liu, Alfred||Graduate Studentemail@example.com|
|O'Brien, Harriet||Undergraduate Studentfirstname.lastname@example.org|
|Rose, Tim||Graduate Studentemail@example.com|
|Tom, Rithwik||Graduate Studentfirstname.lastname@example.org|
|Wang, Xiaopeng||Postdoctoral Fellowemail@example.com|
|Yang, Sunny||Graduate Student|
- "Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals," Noa Marom, Alexandre Tkatchenko, Mariana Rossi, Vivekanand V. Gobre, Oded Hod, Matthias Scheffler, and Leeor Kronik, J. Chem. Theory Comput. 7, 3944 (2011)
- "Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride," Noa Marom, Jonathan Bernstein, Jonathan Garel, Alexandre Tkatchenko, Ernesto Joselevich, Leeor Kronik, and Oded Hod, Phys. Rev. Lett. 105, 046801 (2010)
- "Report on the sixth blind test of organic crystal structure prediction methods" AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, Acta Crystallographica Section B: Structural Science, Crystal Engineering
- "Electronic structure of copper phthalocyanine: A comparative density functional theory study," Noa Marom, Oded Hod, Gustavo E. Scuseria, and Leeor Kronik, J. Chem. Phys. 128, 164107 (2008)
- "Benchmark of G W methods for azabenzenes," Noa Marom, F Caruso, X Ren, O Hofmann, T Koerzdorfer, J R Chelikowsky, A Rubio, M Scheffler, P Rinke, Physical Review B 86, 245127 (2012)
- "Structure searching methods: general discussion." Addicoat, Matthew, Claire S. Adjiman, Mihails Arhangelskis, Gregory JO Beran, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger et al. Faraday discussions 211 (2018): 133-180.
- "Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion." Addicoat, Matthew, Claire S. Adjiman, Mihails Arhangelskis, Gregory JO Beran, David Bowskill, Jan Gerit Brandenburg, Doris E. Braun et al. Faraday discussions 211 (2018): 325-381.
- "High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends." Hammouri, Mahmoud, Taylor M. Garcia, Cameron Cook, Stephen Monaco, Sebastian Jezowski, Noa Marom, and Bohdan Schatschneider. The Journal of Physical Chemistry C 122, no. 42 (2018): 23815-23827.
- "High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 2. Pressure-Dependent Electronic Properties." Hammouri, Mahmoud, Taylor M. Garcia, Cameron Cook, Stephen Monaco, Sebastian Jezowski, Noa Marom, and Bohdan Schatschneider. The Journal of Physical Chemistry C 122, no. 42 (2018): 23828-23844.
- "Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation." Li, Xiayue, Farren S. Curtis, Timothy Rose, Christoph Schober, Alvaro Vazquez-Mayagoitia, Karsten Reuter, Harald Oberhofer, and Noa Marom. The Journal of Chemical Physics 148, no. 24 (2018): 241701.