July 2021: Mojdeh passes her qualifying exam and advances to candidacy. Congratulations, Mojdeh!
May 2021: Rijan passes his qualifying exam and advances to candidacy. Congratulations, Rijan!
May 2021: Prof. Strubbe receives the UC Merced physics department's mentoring award for faculty.
Mar 2021: SAIL at the APS March Meeting --
Kuntal, hybrid perovskites Raman;
Mojdeh, non-additive kinetic potential;
Brad, spin-flip BSE applications;
Enrique, Ni-doped MoS2 Raman;
Rijan, Ni-doped MoS2 polytypes;
Nick, CsPbI3 Raman;
David, spin-flip BSE theory;
Mehdi, compressed silicon.
Oct 2020: SAIL at SACNAS -- Prof. Strubbe chairs a session on "Harnessing the Power of the Sun: Fighting Climate Change with Multidisciplinary Solar Energy Research" and serves as mentor and poster judge; Enrique presented a talk on "Computational Study of the 2D Material MoS2 for Application in Space Lubrication" (elevator pitch), and won the presentation award for the materials research category! See also department highlight.
June 2018: Prof. Strubbe has been awarded a grant of $1,580,000 from the Department of Energy, Office of Basic Energy Sciences, Computational and Theoretical Chemistry, along with Profs. Hrant Hratchian, Christine Isborn, Aurora Pribram-Jones, and Liang Shi, all from chemistry and chemical biology. The grant, entitled "Improved methods for modeling functional transition metal compounds in complex environments: Ground states, excited states, and ultrafast spectroscopies," will establish the Center for Chemical Computation and Theory (ccCAT) at UC Merced for collaborative work on theoretical methods and computational codes in chemistry and materials.
June 2018: Rijan Karkee joins the group for the summer, as incoming physics PhD student, and Jack Weatherford joins us as a MACES REU student.
May 2018: Prof. Strubbe received a grant from the MACES center to simulate materials for "Doped-MoS2 Solid Coatings for Robotic Space Exploration" in collaboration with Profs. Ashlie Martini and Mehmet Baykara in mechanical engineering.
Rijan Karkee and David A. Strubbe, "Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS2," arXiV:2107.07541 (2021).
Rijan Karkee, Enrique Guerrero, and David A. Strubbe, "Enhanced interlayer interactions in Ni-doped MoS2, and structural and electronic signatures of doping site," Phys. Rev. Materials 5, 074006 (2021). Link, arXiV:2008.04301.
Enrique Guerrero, Rijan Karkee, and David A. Strubbe, "Phase stability and Raman/IR signatures of Ni-doped MoS2 from DFT studies," J. Phys. Chem. C 125, 13401−13412 (2021). Link, arXiV:2010.02198.
Kuntal Talit and David A. Strubbe, "Stress effects on Raman spectroscopy of cubic hybrid perovskite: A probe of local strain," J. Phys. Chem. C 124, 50, 27287–27299 (2020). Link, arXiV:1907.03673 (2020).
Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto Garcia, Victor M. Garcia-Suarez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Kucukbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David Lopez-Duran, Pablo Lopez-Tarifa, Martin Luders, Miguel A. L. Marques, Jan Minar, Stephan Mohr, Arash A. Mostofi, Alan O'Cais, Mike C. Payne, Thomas Ruh, Daniel G. A. Smith, Jose M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-zhe Yu, "The CECAM Electronic Structure Library and the modular software development paradigm," J. Chem. Phys. 153, 024117 (2020). Link, arXiV:2005.05756, SciLight, Psi-K highlight
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden, and Angel Rubio, "Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems," J. Chem. Phys. 152, 124119 (2020). Link, arXiV:1912.07921.
Enrique Guerrero and David A. Strubbe, "Computational generation of voids in a-Si and a-Si:H by cavitation at low density," Phys. Rev. Materials 4, 025601 (2020). Link, arXiv:1907.01327, UC Merced physics research highlight.
Gergely T. Zimányi, Chase Hansen, and David Strubbe, "Performance Degradation in aSi/cSi Heterojunction Solar Cells by Glassy Dynamics," Proceedings of the IEEE 46th Photovoltaic Specialists Conference (PVSC) 1148-1150 (2019). Link.
Kevin Ryczko, David A. Strubbe, and Isaac Tamblyn, "Deep Learning and Density Functional Theory," Phys. Rev. A 100, 022512 (2019). Link, arXiv:1811.08928.
Irina V. Lebedeva, David A. Strubbe, Ilya V. Tokatly, and Angel Rubio, "Orbital magneto-optical response of periodic insulators from first principles," npj Comput. Mater. 5, 32 (2019) Link, arXiV:1806.09886
David A. Strubbe and Jeffrey C. Grossman, "Thermodynamic limits to energy conversion in solar thermal fuels," J. Phys.: Condens. Matt. 31, 034002 (2019) in Emerging Leaders special issue. Link, arXiV:1811.08020
Giuseppe Romano, Keivan Esfarjani, David A. Strubbe, David Broido, and Alexie M. Kolpak, "Temperature-dependent thermal conductivity in nanoporous materials studied by the Boltzmann Transport Equation," Phys. Rev. B 93, 035408 (2016) Link, arXiV:1505.06122
David A. Strubbe, Eric C. Johlin, Timothy R. Kirkpatrick, Tonio Buonassisi, and Jeffrey C. Grossman, "Stress effects on the Raman spectrum of an amorphous material: theory and experiment on a-Si:H," Phys. Rev. B 92, 241202(R) (2015) Link, arXiV:1511.01139
Huashan Li, David A. Strubbe, and Jeffrey C. Grossman, "Functionalized Graphene Superlattice as a Single-Sheet Solar Cell," Adv. Funct. Mater. 25, 5199-5205 (2015) Link
Xavier Andrade, David A. Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodríguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, and Ángel Rubio, "Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems," Phys. Chem. Chem. Phys. 17, 31371-31396 (2015)
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012)
Link, arXiV:1111.4429, www.berkeleygw.org
DA Strubbe, L Lehtovaara, A Rubio, MAL Marques, and SG Louie, "Response functions in TDDFT: concepts and implementation," in Fundamentals of Time-dependent density-functional theory, edited by MAL Marques, N Maitra, F Nogueira, EKU Gross, and A Rubio, Lecture Notes in Physics (Springer-Verlag Berlin 2012), pp. 139-166. Amazon
GP Zhang, DA Strubbe, SG Louie, and TF George, "First-principles prediction of optical second-order harmonic generation in the endohedral N@C60 compound," Phys. Rev. A 84, 023837 (2011).
F Vila, DA Strubbe, Y Takimoto, X Andrade, A Rubio, SG Louie, and JJ Rehr, "Basis-set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids," J. Chem. Phys. 133, 034111 (2010). Link, arXiv:1003.5878