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.
- "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)
- "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)
- "Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers," Noa Marom, Alexandre Tkatchenko, Matthias Scheffler and Leeor Kronik, J. Chem. Theory Comput. 6, 81 (2010)
- "Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effect," Noa Marom, Leeor Kronik, Appl. Phys. A 95, 159 (2009)
- "Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole," F. Curtis, X. Wang and N. Marom, Acta Cryst. B72, 562 (2016)
- "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods," O. Dolgounitcheva, Manuel Díaz-Tinoco, V. G. Zakrzewski, Ryan M. Richard, Noa Marom, C. David Sherrill, and J. V. Ortiz J. Chem. Theory Comput. 12, 627 (2016)
- "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods," Joseph W. Knight, Xiaopeng Wang, Lukas Gallandi, Olga Dolgounitcheva, Xinguo Ren, J. Vincent Ortiz, Patrick Rinke, Thomas Körzdörfer, and Noa Marom, J. Chem. Theory Comput. 12, 615 (2016)
- "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals," Lukas Gallandi, Noa Marom, Patrick Rinke, and Thomas Körzdörfer, J. Chem. Theory Comput. 12, 605 (2016)
- "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit," Ryan M. Richard, Michael S. Marshall, O. Dolgounitcheva, J. V. Ortiz, Jean-Luc Brédas, Noa Marom, and C. David Sherrill, J. Chem. Theory Comput. 12, 595 (2016)