Strubbe Ab Initio Laboratory (SAIL)

David A. Strubbe

associate professor, department of physics, University of California, Merced
Chair of the Physics Graduate Group (PhD program)
dstrubbe @ ucmerced . edu
Member of Physics, Chemistry and Biochemistry, and Materials and Biomaterials Science and Engineering (MBSE) graduate groups
PI of Consortium for High-Energy Density Science (CfHEDS) at UC Merced
Computing power from NERSC and our local clusters Pinnacles and MERCED.

Undergraduate research: Students from UC Merced or other institutions can get involved for summer research through our new physics REU site. Cal-Bridge scholars and other California State University students can also apply via the Cal-Bridge Summer program. Students interested in doing a senior thesis should strive to take PHYS 141, Condensed Matter Physics, which is being offered in fall of odd years (2023, 2025, etc.).

For PhD positions, applying through physics is preferred, but the chemistry or materials science (MBSE) PhD programs are also possible. A strong background in quantum mechanics is a must. I am not expecting to take any new PhD students in fall 2024. I am a mentor for Cal-Bridge.

Watch our video for prospective grad students.

Research areas: theoretical condensed-matter physics and materials science, excited-state electronic-structure methods (GW approximation, Bethe-Salpeter equation, time-dependent density-functional theory), phonons, Raman spectroscopy, amorphous materials, 2D materials, defects, photovoltaics, scientific code development for high-performance computing.

Previous address:
postdoc at MIT materials science and engineering
Jeff Grossman group

Looking for actual sailing in Merced? Lake Yosemite Sailing Association

PhD June 2012, advisor Steven G. Louie. Thesis title: "Optical and transport properties of organic molecules: Methods and applications"
Department of Physics, UC Berkeley
NSF Fellow, Nano IGERT Fellow
M.A. in physics, UC Berkeley, December 2007
B.S. in chemistry and physics, University of Chicago, June 2005

Google Scholar page


Current postdocs:

Current students:

Past group members:


2023: 2022: 2021: 2020: 2019: 2018: 2017:



David A. Strubbe, "A computational materials science paradigm for a Course-based Undergraduate Research Experience (CURE)," arXiv:2406.08142 (2024).

Uday Panta and David A. Strubbe, "Implementation of time-dependent Hartree Fock in real space," arXiv:2405.01522 (2024).

Rijan Karkee and David A. Strubbe, "Low-energy nine-layer rhombohedral stacking of transition metal dichalcogenides," arXiv:2404.17575 (2024).

Remi J. Leano, Aurora Pribram-Jones, and David A. Strubbe, "Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models," arXiv:2402.17742 (2024).

Mojdeh Banafsheh and David A. Strubbe, "Energy Gap from Step Structure of the Analytically Inverted Non-Additive Kinetic Potential," arXiv:2311.18133 (2023).

Tobias Zier, Eeuwe S. Zijlstra, Martin E. Garcia, and David A. Strubbe, "Pausing ultrafast melting by multiple femtosecond-laser pulses," arXiv:2306.08159 (2023).

Kuntal Talit and David A. Strubbe, "Quantifying Hidden Symmetry in the Tetragonal CH3NH3PbI3 Perovskite," arXiv:2301.11281 (2023).

Enrique Guerrero and David A. Strubbe, "Atomistic mechanisms of sliding in few-layer and bulk doped MoS2," arXiv:2209.15629 (2022).

Bradford A. Barker and David A. Strubbe, "Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids," arXiv:2207.04549 (2022).

Bradford A. Barker and Arabi Seshappan and David A. Strubbe, "Computation of the expectation value of the spin operator S2 for the Spin-Flip Bethe-Salpeter Equation," Electron. Struct. 6, 027001 (2024). Link, arXiv:2402.17719.

John C. Thomas, Wei Chen, Yihuang Xiong, Bradford A. Barker, Junze Zhou, Weiru Chen, Antonio Rossi, Nolan Kelly, Zhuohang Yu, Da Zhou, Shalini Kumari, Edward S. Barnard, Joshua A. Robinson, Mauricio Terrones, Adam Schwartzberg, D. Frank Ogletree, Eli Rotenberg, Marcus M. Noack, Sinéad Griffin, Archana Raja, David A. Strubbe, Gian-Marco Rignanese, Alexander Weber-Bargioni, and Geoffroy Hautier, "A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation," Nat. Commun. 15, 3556 (2024). Link, arXiv:2309.08032.

Rijan Karkee and David A. Strubbe, "Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS2," J. Phys. Chem. Lett. 15, 565–574 (2024). Link, arXiv:2107.07541.

Jun Beom Park, Wei Wu, Jason Y. Wu, Rijan Karkee, Theresa M. Kucinski, Karen C. Bustillo, Matthew M. Schneider, David A. Strubbe, Colin Ophus, and Michael Thompson Pettes, "Enabling oxidation protection and carrier-type switching for bismuth telluride nanoribbons via in-situ organic molecule coating," Nano Lett. 23, 11395–11401 (2023). Link.

David Rakestraw, Denvir Higgins, Donte Harris, Mitchell Allen, Eddie Red, Dawson Lang, Maria Gamez, and David A. Strubbe, "Exploring Newton's Second Law and Kinetic Friction using the Accelerometer Sensor in Smartphones," Phys. Teach. 61, 473-476 (2023). Link.

Karen Mohammadtabar, Enrique Guerrero, Sergio Romero Garcia, Yun Kyung Shin, Adri C. T. van Duin, David A. Strubbe, and Ashlie Martini, "Development and Demonstration of a ReaxFF Reactive Force Field for Ni-Doped MoS2," J. Phys. Chem. C 127, 12171-12183 (2023). Link, arXiv:2302.01268.

Sujin Lee, Rijan Karkee, Azza Ben-Akacha, Derek Luong, J.S. Raaj Winfred, Xinsong Lin, David A. Strubbe, and Biwu Ma, "One-Dimensional Organic Metal Halide Nanoribbons with Dual Emission," Chem. Commun. 59, 3711-3714 (2023). Link, arXiv:2211.07597.

Luke M. McClintock, Long Yuan, Ziyi Song, Michael T. Pettes, Dmitry Yarotski, Rijan Karkee, David A. Strubbe, Liang Z. Tan, Azza Ben-Akacha, Biwu Ma, Yunshu Shi, Valentin Taufour, and Dong Yu, "Surface Effects on Anisotropic Photoluminescence in One-Dimensional Organic Metal Halide Hybrids," Small Struct. 4, 2200378 (2023). Link, arXiv:2212.07394.

Enrique Guerrero and David A. Strubbe, "Structure, thermodynamics, and Raman spectroscopy of rhenium-doped bulk MoS2 from first principles," J. Phys. Chem. C 126, 18393-18403 (2022), Link. arXiv:2202.12889.

Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould, Leeor Kronik, and David A. Strubbe, "Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion," Phys. Rev. A 106, 042812 (2022). Link. arXiv:2207.04160

Ogulcan Acikgoz, Enrique Guerrero, Alper Yanilmaz, Omur E. Dagdeviren, Cem Çelebi, David A. Strubbe, and Mehmet Z. Baykara, "Intercalation Leads to Inverse Layer Dependence of Friction on Chemically Doped MoS2," Nanotechnology 34, 015706 (2023). Link, arXiv:2007.05805.

Bradford A. Barker, Jack Deslippe, Johannes Lischner, Manish Jain, Oleg V. Yazyev, David A. Strubbe, and Steven G. Louie, "Spinor GW/Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance," Phys. Rev. B 106, 115127 (2022). Link, arXiv:2206.00808.

Sara Callori, Carol Hood, Alexandra Miller, Aaron Romanowsky, and David A. Strubbe, "Science by Diverse Scientists: A Cal-Bridge Physics & Astronomy Seminar Series," Am. J. Phys. 89, 908 (2021). Link

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.

Mohammad R. Vazirisereshk, Ashlie Martini, David A. Strubbe, and Mehmet Z. Baykara, "Solid Lubrication with MoS2: A Review," Lubricants 7, 57 (2019). Link, arXiV:1906.05854. Selected as journal cover, and winner of Lubricants 2021 best paper award.

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. Matter 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) Link, arXiV:1501.05654

Xavier Andrade, Joseba Alberdi-Rodríguez, David A. Strubbe, Micael J. T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and Miguel A. L. Marques, "TDDFT in massively parallel computer architectures: the OCTOPUS project," J. Phys.: Condens. Matter 24, 233202 (2012)
Link, Psi-k Scientific Highlight of the Month, April 2012,

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,

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). Link

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

MJ Comstock, DA Strubbe, L Berbil-Bautista, N Levy, J Cho, D Poulsen, JMJ Fréchet, SG Louie, MF Crommie, "Determination of photoswitching dynamics through chiral mapping of single molecules using a scanning tunneling microscope," Phys. Rev. Lett. 104, 178301 (2010). Link
In Virtual Journal of Nanoscale Science & Technology, 10 May 2010.
In Virtual Journal of Biological Physics Research, 1 May 2010.

MJ Comstock, N Levy, A Kirakosian, J Cho, F Lauterwasser, JH Harvey, DA Strubbe, JMJ Fréchet, D Trauner, SG Louie, MF Crommie, "Reversible photomechanical switching of individual engineered molecules at a metallic surface," Phys. Rev. Lett. 99, 038301 (2007). Link
In Virtual Journal of Nanoscale Science & Technology, 30 July 2007.
In Virtual Journal of Biological Physics Research, 1 August 2007.
Science Editor's Choice: "Surface science: Getting a leg up"
arXiv: cond-mat/0612201v2
Berkeley Lab View: "The little engine that could: Light powers world's smallest piston"
Nanoscale Views blog: "The accidental session chair"

Coding projects

Firmi: utility to prepare Fermi surfaces for 3D printing. First prize in Materials Hackathon at MRS Fall Meeting 2015.

Octopus: real-space TDDFT.

BerkeleyGW: many-body perturbation theory.

computational nanoscience toolkit on nanoHUB.
Featured in nanoHUB newsletter for Feb 2019.

Libxc: a library of exchange-correlation functionals.

Useful links

MERCED cluster wiki
Psi-k: email list for jobs and events in ab initio electronic structure.
introductory resources for students in electronic structure