Materials design

2016 Behrend Computational Materials Meeting, November 19, 2016

  • By Aude Marjolin
  • 1 November 2016

The Behrend Computational Materials Meeting 2016 will be held Saturday, November 19 from 10 am to 4 pm at Penn State Behrend (Erie, PA). The focus of the meeting will be on Atomic Level Methods and Applications

There is no participation fee, and lunch will be provided. To officially register, please fill out the form below. Registration deadline is Wednesday Nov. 9, 2016. (Early registrations preferred).

Questions or concerns?  Please e-mail Blair Tuttle at

Modelling Carbon Materials from Pencil and Paper to High-throughput Screening

Johan Carlsson
Thursday, October 20, 2016 - 4:00pm to 5:00pm

Carbon materials have extraordinary properties, but utilizing these properties in applications requires a deep understanding of the materials. Modelling and simulations can here be a very useful complement to experiments and even be used to predict properties ahead of the experiments. This is particularly relevant for graphene, which was investigated theoretically in great detail long before it was possible to perform any experiments. The first investigations were performed on ideal sheets using pencil and paper, but as grown grown graphene sheets are often...

Department of Mechanical Engineering, Carnegie Mellon University
Ph.D., Mechanical Engineering, Stanford University, 2013

Venkat Viswanathan's research focus is on identifying the scientific principles governing material design, inorganic, organic and biomaterials, for novel energy conversion and storage routes. The material design is carried out through a suite of computational methods being developed in the group validated by experiments.  Some key research thrusts include identifying principles of electrolytes design (organic material) that can tune electrode catalysis, identification of new anode, cathode (inorganic materials) and electrolyte materials for next generation batteries, new electrocatalysts (inorganic) and biomaterials for energy storage and separation applications. In addition to material design, our group is involved in several cross-cutting areas such as battery controls, electric vehicle security and GPU accelerated computing.

Research interests:

  • Computational material design
  • Density functional theory simulations
  • Phase-field modeling
  • Next generation batteries, fuel cells
  • Electrocatalysis for energy conversion and storage
  • Data-driven material discovery
  • Bio-inspired and bio-mimetic materials
  • Controls for energy systems
  • GPU accelerated computing
Most Cited Publications
  1. "The Twin Problems of Interfacial Carbonate Formation in Non-aqueous Li-O 2 Batteries." Bryan D McCloskey, Angela Speidel, Rouven Scheffler, Dolores C Miller, Venkatasubramanian Viswanathan, Jens Strabo Hummelshøj, Jens K Norskov, Alan C Luntz. The Journal of Physical Chemistry Letters.
  2. "Solvating additives drive solution-mediated electrochemistry and enhance toroid growth in non-aqueous Li–O2 batteries." Nagaphani B Aetukuri, Bryan D McCloskey, Jeannette M García, Leslie E Krupp, Venkatasubramanian Viswanathan, Alan C Luntz. Nature Chemistry.
  3. "Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries." V Viswanathan, KS Thygesen, JS Hummelshoj, JK Norskov, G Girishkumar, BD McCloskey, AC Luntz. Journal of Chemical Physics.
  4. "Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces." Venkatasubramanian Viswanathan, Heine Anton Hansen, Jan Rossmeisl, Jens K Nørskov. ACS Catalysis.
  5. "Practical challenges hindering the development of solid state Li ion batteries." Kian Kerman, Alan Luntz, Venkatasubramanian Viswanathan, Yet-Ming Chiang, Zhebo Chen. Journal of The Electrochemical Society.
Recent Publications
  1. "Benchmarking conductivity predictions of the Advanced Electrolyte Model (AEM) for aqueous systems." Adarsh Dave, Kevin L Gering, Jared M Mitchell, Jay Whitacre, Venkatasubramanian Viswanathan. Journal of The Electrochemical Society.
  2. "The Future of Vehicle Electrification in India May Ride on Two Wheels." Shashank Sripad, Tarun Mehta, Anil Srivastava, Venkatasubramanian Viswanathan. ACS Energy Letters.
  3. "An Autonomous Electrochemical Test stand for Machine Learning Informed Electrolyte Optimization." Jay F Whitacre, Jared Mitchell, Adarsh Dave, Sven Burke, Venkatasburamanian Viswanathan. J. Electrochem. Soc..
  4. "Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model." Pinwen Guan, Gregory Houchins, Venkatasubramanian Viswanathan. arXiv preprint arXiv:1910.07891.
  5. "Computational Screening of Current Collectors for Enabling Anode-Free Lithium Metal Batteries." Vikram Pande, Venkatasubramanian Viswanathan. ACS Energy Letters.

Materials for Solar Energy Capture and Conversion by Scalable All-Electron First-Principles Simulations

Volker Blum
Friday, November 4, 2016 - 11:30am to 12:30pm

First-principles computational approaches are making steady progress to quantitatively predict, for specific materials, the conceptual phenomena that are central to phase stability, energy capture, energy conversion, and transport. This talk outlines the vision behind and ongoing evolution of an efficient, accurate all-electron computational framework for such simulations, FHI-aims [1], begun from scratch over ten years ago and now a global development by a large group of scientists and engineers spread around the globe. The primary methods are density-...

Department of Materials Science and Engineering, Carnegie Mellon University
Ph.D., Chemistry, Weizmann Institute of Science, 2010

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.

Most Cited Publications
  1. "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, Oded Hod. Physical review letters.
  2. "Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals." Noa Marom, Alexandre Tkatchenko, Mariana Rossi, Vivekanand V Gobre, Oded Hod, Matthias Scheffler, Leeor Kronik. Journal of Chemical Theory and Computation.
  3. "Report on the sixth blind test of organic crystal structure prediction methods." Anthony M Reilly, Richard I Cooper, Claire S Adjiman, Saswata Bhattacharya, A Daniel Boese, Jan Gerit Brandenburg, Peter J Bygrave, Rita Bylsma, Josh E Campbell, Roberto Car, David H Case, Renu Chadha, Jason C Cole, Katherine Cosburn, Herma M Cuppen, Farren Curtis, Graeme M Day, Robert A DiStasio Jr, Alexander Dzyabchenko, Bouke P Van Eijck, Dennis M Elking, Joost A Van Den Ende, Julio C Facelli, Marta B Ferraro, Laszlo Fusti-Molnar, C-A Gatsiou, Thomas S Gee, René De Gelder, Luca M Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef WM Hofmann, Johannes Hoja, Rebecca K Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T De Jong, John Kendrick, Niek JJ De Klerk, H-Y Ko, Liudmila N Kuleshova, Xiayue Li, Sanjaya Lohani, Frank JJ Leusen, Albert M Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E Masunov, Patrick McCabe, David P McMahon, Hugo Meekes, Michael P Metz, Alston J Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J Needs, Marcus A Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R Oganov, Anita M Orendt, Gabriel I Pagola, Constantinos C Pantelides, Chris J Pickard, Rafal Podeszwa, Louise S Price, Sarah L Price, Angeles Pulido, Murray G Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P Shields, Pawanpreet Singh, Isaac J Sugden, Krzysztof Szalewicz, Christopher R Taylor, Alexandre Tkatchenko, Mark E Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E Watson, Gilles A De Wijs, Jack Yang, Qiang Zhu, Colin R Groom. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
  4. "Electronic structure of copper phthalocyanine: A comparative density functional theory study." Noa Marom, Oded Hod, Gustavo E Scuseria, Leeor Kronik. The Journal of chemical physics.
  5. "Benchmark of G W methods for azabenzenes." Noa Marom, Fabio Caruso, Xinguo Ren, Oliver T Hofmann, Thomas Körzdörfer, James R Chelikowsky, Angel Rubio, Matthias Scheffler, Patrick Rinke. Physical Review B.
Recent Publications
  1. "Genarris 2.0: A Random Structure Generator for Molecular Crystals." Rithwik Tom, Timothy Rose, Imanuel Bier, Harriet O'Brien, Alvaro Vazquez-Mayagoitia, Noa Marom. arXiv preprint arXiv:1909.10629.
  2. "Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling." Maituo Yu, Xiaopeng Wang, Xiong-Fei Du, Christian Kunkel, Taylor M Garcia, Stephen Monaco, Bohdan Schatschneider, Harald Oberhofer, Noa Marom. Synthetic Metals.
  3. "Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission." Xiaopeng Wang, Xingyu Liu, Rithwik Tom, Cameron Cook, Bohdan Schatschneider, Noa Marom. The Journal of Physical Chemistry C.
  4. "Structure searching methods: general discussion." Matthew Addicoat, Claire S Adjiman, Mihails Arhangelskis, Gregory JO Beran, Jan Gerit Brandenburg, Doris E Braun, Virginia Burger, Asbjoern Burow, Christopher Collins, Andrew Cooper, Graeme M Day, Volker L Deringer, Matthew S Dyer, Alan Hare, Kim E Jelfs, Julian Keupp, Stefanos Konstantinopoulos, Yi Li, Yanming Ma, Noa Marom, David McKay, Caroline Mellot-Draznieks, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R Oganov, Sarah L Price, Susan Reutzel-Edens, Michael Ruggiero, German Sastre, Rochus Schmid, Julia Schmidt, J Christian Schön, Peter Spackman, Seiji Tsuzuki, Scott M Woodley, Shiyue Yang, Qiang Zhu. Faraday discussions.
  5. "Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion." Matthew Addicoat, Claire S Adjiman, Mihails Arhangelskis, Gregory JO Beran, David Bowskill, Jan Gerit Brandenburg, Doris E Braun, Virginia Burger, Jason Cole, Aurora J Cruz-Cabeza, Graeme M Day, Volker L Deringer, Rui Guo, Alan Hare, Julian Helfferich, Johannes Hoja, Luca Iuzzolino, Samuel Jobbins, Noa Marom, David McKay, John BO Mitchell, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R Oganov, Pablo Piaggi, Sarah L Price, Susan Reutzel-Edens, Ivo Rietveld, Michael Ruggiero, Matthew R Ryder, German Sastre, J Christian Schön, Christopher Taylor, Alexandre Tkatchenko, Seiji Tsuzuki, Joost Van Den Ende, Scott M Woodley, Grahame Woollam, Qiang Zhu. Faraday discussions.

PQI Seminar Noa Marom (Tulane University): Toward Computational Design of Functional Nanostructures

Computational materials design offers tremendous potential for discovery and innovation. This powerful concept relies on computational exploration of the vast configuration space of materials structure and composition to identify promising candidates with desired properties for target applications. In fact, many applications do not rely on a single material but on the combination of several materials in a functional nano-structure. Examples for functional nano-structures include the dye-oxide interface, at which charge separation is achieved in dye-sensitized solar cells, and nanocatalysts based on clusters dispersed on a large surface area support. Therefore, we would like to design not just a material, but a functional nano-structure. This requires the combination of accurate electronic structure methods with efficient optimization algorithms.
The electronic properties and the resulting functionality of a nano-structure cannot be deduced directly from those of its isolated constituents. Rather, they emerge from a complex interplay of quantum mechanical interactions that depend on the local environment at the nano-scale. Describing these effects requires a fully quantum mechanical first principles approach. In the first part of the talk, many-body perturbation theory within the GW approximation, where G is the one-particle Green’s function and W is the screened Coulomb interaction, is used to elucidate the size effects in the energy level alignment at the interface between dye molecules and TiO2 clusters of increasing size.
In the second part of the talk, a new approach is presented for computational design of clusters using property-based genetic algorithms (GAs). These algorithms perform optimization by simulating an evolutionary process, whereby child structures are created by combining fragments (“mating”) of the fittest parent structures with respect to the target property. Property-based GAs tailored to search for low energy, high vertical electron affinity (VEA), and low vertical ionization potential (VIP) are applied to TiO2 clusters with up to 20 stoichiometric units. Analysis of the resulting structures reveals the structural features associated with a high VEA and a low VIP and explains the absence of the expected size trends.