## For downloads

- Pole expansion and selected inversion method for solving Kohn-Sham density functional theory at large scale
- Discontinuous Galerkin Kohn-Sham density functional theory
- Selected column of density matrix for compression of Kohn-Sham orbitals
- Density of states estimation
- A posteriori error analysis for non-polynomial basis functions

## Conference presentations

- Minisymposium on Recent Advances in Modeling and Numerical Analysis for Electronic Structure Calculations, SIAM Conference on Computational Science and Engineering (CSE19), Spokane, February, 2019
- Minisymposium on Recent Advances in DFT and TDDFT: Theory and Simulations, ACS National Meeting, Boston, August 2018
- Workshop and Summer School Parallel Computing in Molecular Sciences, Berkeley, August 2018
- Solid Math 2018, Montreal, August 2018
- Minisymposium on Electronic Structure of Materials, SIAM Conference on Mathematical Aspects of Materials Science (SIAM MS18), Portland, July 2018
- Minisymposium on Numerical Methods for Ground and Excited State Electronic Structure Calculations, SIAM Conference on Applied Linear Algebra (SIAM LA18), Hong Kong, May 2018
- MaX Conference on the Materials Design Ecosystem at the Exascale: High-Performance and High-Throughput Computing, Trieste, January 2018
- Minisymposium on Numerical Linear Algebra, Joint Mathematics Meeting, San Diego, January 2018
- Hands-on summer school on "Density-Functional Theory and Beyond, Berlin, August 2017
- Minisymposium on Extending Accuracy & Scales with Emerging Computing Architectures & Algorithms, ACS National Meeting, Washington DC, August 2017
- Workshop on Density-Functional Theory and Beyond: Accuracy, Efficiency, and Reproducibility in Computational Materials Science, Berlin, August, 2017
- Workshop on Density Functional Theory and Beyond, Warwick, July 2017
- Workshop on Electronic Structure Theory (ES17), Princeton, June 2017
- Workshop on New Frontiers in Electron Correlation, Telluride, June 2017
- Minisymposium on Optimization and Quantum Chemistry, SIAM Conference on Optimization, Vancouver, May 2017
- Workshop on Emerging Topics in Optics, IMA, Minneapolis, April 2017
- Computational Physics at the Petascale and Beyond (invited talk), APS March Meeting, New Orleans, March, 2017
- Minisymposium on Excited State Electronic Structure Theory, SIAM Conference on Computational Science and Engineering (CSE17), Atlanta, February, 2017
- NSF MolSSI Workshop, Berkeley, February, 2017
- IPAM: Collective Variables in Quantum Mechanics, Los Angeles, November 2016
- Mean-field modeling and multiscale methods for complex physical and biological systems, Santa Barbara, October 2016
- EMN Meeting on Computation and Theory, Las Vegas, October 2016
- USACM "Recent Advances in Computational Methods for Nanoscale Phenomena", Ann Arbor, August 2016
- International Conference on Algorithms and Applications for Excited State Electronic Structure Theories, CSRC, Beijing, August 2016
- Mathematical and Numerical Analysis of Electronic Structure Models, Roscoff, July 2016
- Workshop on Optimization and Eigenvalue Computation, BICMR, Beijing, June 2016
- 2nd Computational and Theoretical Chemistry Research PI Meeting, Washington D.C., May 2016
- Workshop on Mathematical and Computational Methods in Quantum Chemistry, Yale, May 2016
- SIAM Conference on Mathematical Aspects of Materials Science (SIAM MS16), Philadelphia, May 2016
- Workshop on Computational Quantum Systems, Shanghai, December 2015
- Minisymposium on New Numerical Linear Algebra Methods Meet New Challenges of Physics, SIAM Conference on Applied Linear Algebra (SIAM LA15), Atlanta, October 2015
- Upscaling Electronic Structure: Reduced-Scaling and Multi-Scale Methods (invited talk), Psi-k 2015, San Sebastian, September 2015
- Minisymposium on Electronic structure theory for large scale systems, 250th ACS National Meeting, Boston, August 2015
- Minisymposium on Mathematics and Algorithms in Quantum Chemistry; Computational Methods of PDE-based Eigenvalue Problems and Applications in Nanostructure Simulations, ICIAM 2015, Beijing, August 2015
- Workshop on Multiscale Modeling and Analysis in Materials Science, Shanghai, August 2015
- Minisymposium on Recent Progress in Multi-scale Modeling at the Intersection of Ab-initio Methods, Mechanics and Mathematics, 13th U.S. National Congress on Computational Mechanics (USNCCM13), San Diego, July 2015
- Minisymposium on Recent developments of mathematical aspects of computational chemistry, 26th Biennial Numerical Analysis Conference, Glasgow, June 2015
- Workshop on Dimension Reduction: Mathematical Methods and Applications, Penn State University, March 2015
- Workshop on Numerical Methods for Quantum Chemistry, Tromso, January 2015
- Workshop on Fundamental Aspects of DFT, Oslo, January 2015
- Workshop on New and Future Directions in Atomistic Simulation and Modeling, Seattle, October 2014
- Minisymposium on Mathematical Theory and Computational Techniques for Multiscale Materials Modeling, 7th International Conference on Multiscale Materials Modeling, Berkeley, October 2014
- Workshop on Mathematical and Numerical Analysis of Electronic Structure Models, Berlin, April 2014
- Workshop on Mathematical and Numerical Methods for Complex Quantum Systems, Chicago, March 2014
- Session on High Performance Computing in Density Functional Theory, APS March Meeting, Portland, March 2014
- Minisymposium on Density Functional Theory: Large-scale Algorithms and O(N) Methods, SIAM Conference on Parallel Processing for Scientific Computing (SIAM PP14), Portland, February 2014
- Workshop on Numerical Solution of PDE Eigenvalue Problems, Oberwolfach, November 2013
- Minisymposium on Electronic Structure, and minisymposium on Computational Methods for Nano Scale Materials and Devices, SIAM Conference on Mathematical Aspects of Materials Science (SIAM MS13), Philadelphia, June 2013
- Workshop on quantum systems: a mathematical journey from few to many particles, University of Maryland, College Park, May 2013
- Session on Recent developments in density functional theory, APS March Meeting, Baltimore, March 2013
- Minisymposium on Recent advances in preconditioning techniques, SIAM Conference on Computational Science and Engineering, Boston, February, 2013
- Bay Area Scientific Computing Day, SLAC, December, 2012
- 2012 Young Researchers Workshop: Kinetic Description of Multiscale Phenomena, University of Wisconsin-Madison, October, 2012
- Materials defects: Mathematics, Computation, and Engineering Workshop I: Quantum and Atomistic Modeling of Materials Defects, IPAM, October 2012
- Minisymposium on Structured matrices and scientific computing, SIAM Conference on Applied Linear Algebra (SIAM LA12), Valencia, June 2012
- Workshop on Mathematical and Numerical Analysis of Electronic Structure Models, Beijing, June 2012
- Workshop on Computational Problems in Material Sciences, Beijing, June 2012
- Session on Nonlinear solution methods, 12th Copper Mountain Conference on Iterative Methods, Copper, March 2012
- Session on Electronic structure: calculations, APS March Meeting, Boston, March 2012
- Workshop on Structure & Dynamics of Water & Aqueous Solutions, Seattle, February 2012
- Minisymposium on Large-scale parallel first principles calculation for quantum many-particle systems, SIAM Conference on Parallel Processing for Scientific Computing (SIAM PP12), Savannah, February 2012
- Thematic Minisymposia: Quantum modeling in molecular simulation, International Council for Industrial and Applied Mathematics (ICIAM 2011), Vancouver, July 2011
- Workshop on Mathematical Methods in Quantum Chemistry, Oberwolfach, June 2011
- Session on Numerical PDE, International Conference on Interdisciplinary Applied Mathematics and Computational Mathematics (ICIACM 2011), Hangzhou, June 2011
- Workshop on Electronic Structure Analysis and Computation, Shanghai, June 2011
- Session on Condensed phase dynamics and structure, APS March Meeting, Dallas, March 2011
- Workshop on Density Functional Theory: Fundamentals and Applications in Condensed Matter Physics, Banff, January 2011
- Workshop on Structure & Dynamics of Water & Aqueous Solutions,Princeton, December 2010
- Workshop on High Energy Neutrons for Science and Society, Rome, October 2010
- Minisymposium on Electronic structure, SIAM Conference on Mathematical Aspects of Materials Science (SIAM MS10), Philadelphia, May 2010
- Minisymposium on Large-scale parallel computing for scientific modeling and simulation, SIAM Conference on Parallel Processing for Scientific Computing (SIAM PP10), Seattle, February 2010
- Session on Theoretical chemistry, APS March Meeting, Portland, March 2010

## Seminar talks

- Cornell Applied Math Colloquium, Cornell University, April 2019
- PACM Colloquium, Princeton University, February 2019
- Computational and Applied Mathematics Colloquium, University of Chicago, November 2018
- Applied Mathematics Seminar, Peking University, June 2018
- Applied Mathematics Seminar, Department of Mathematics, Hong Kong University of Science and Technology, May 2018
- Applied Mathematics Seminar, Department of Mathematics, City University of Hong Kong, May 2018
- Applied Mathematics Seminar, Department of Mathematics, Southern Methodist University, April 2018
- Theoretical Physics Seminar, Los Alamos National Laboratory, April 2018
- Theoretical Chemistry Seminar, Department of Chemistry, UC Berkeley, February 2018
- Applied Mathematics Seminar, Department of Mathematics, UC Irvine, April 2017
- Applied Mathematics Seminar, Department of Mathematics, Stanford University, March, 2017
- Applied Mathematics Seminar, Department of Mathematics, UC Berkeley, September, 2016
- Center for Computational & Applied Mathematics seminar, Purdue University, December 2015
- School of Mathematical Sciences, Peking University, Beijing, July 2015
- Algorithms Division, Beijing Computational Science Research Center, Beijing, July 2015
- Computer Network Information Center, Chinese Academy of Sciences, Beijing, July 2015
- Software Center for High Performance Numerical Simulation, Chinese Academy of Engineering Physics, Beijing, July 2015
- PACM Colloquium, Princeton, April, 2015
- Math/CS Seminar, Emory University, April, 2015
- Condensed matter theory seminar, UC Berkeley, December, 2014
- Scientific Computing and Matrix Computations Seminar, UC Berkeley, October, 2014
- Colloquium, Applied Physics and Applied Mathematics, Columbia University, March 2014
- Colloquium, Department of Computational and Applied Mathematics (CAAM), Rice University, February, 2014
- CSCAMM Seminar, University of Maryland at College Park, February, 2014
- Colloquium, Department of Mathematics, University of Toronto, February, 2014
- Colloquium, Department of Mathematics, University of Souther California, January, 2014
- Applied Mathematics Seminar, Department of Mathematics, UC Berkeley, January, 2014
- Colloquium, Department of Mathematics, UNC Chapel Hill, January, 2014
- Department of Mathematics, Stanford University, January, 2014
- PDE-Numerical Analysis Seminar, Department of Mathematics, University of Maryland at College Park, December, 2013
- Applied Mathematics Seminar, Department of Mathematics, UC Santa Barbara, December, 2013
- Department of Mathematics, National University of Singapore, December, 2013
- Colloquium, Department of Mathematics, University of Wisconsin at Madison, November, 2013
- Computational Math Seminar, University of Colorado at Bolder, November, 2013
- Institute of Mathematics Seminar, Peking University, July 2013
- Laboratoire Jacques-Louis Lions Seminar, UPMC, June 2013
- Applied Mathematics Seminar, UC Irvine, April 2013
- Applied Mathematics Seminar, Stanford University, April 2013
- Seminar in Quantum Simulations Group, Lawrence Livermore National Laboratory, March 2013
- Applied Mathematics and Analysis Seminar, Duke University, February, 2013
- Scientific and Statistical Computing Seminar, University of Chicago, Janurary, 2013
- NWChem Seminar, Pacific Northwest National Laboratory, October 2012
- The State Key Laboratory of Scientific and Engineering Computing (LSEC), Chinese Academy of Sciences, July 2012
- School of Mathematics and Statistics, Wuhan University, July 2012
- Statistical Mechanics Seminar, UC Berkeley, March 2012
- Linear Scaling Theory Seminar, Lawrence Livermore National Lab,
March 2012

- Scientific Computing and Matrix Computations Seminar, UC Berkeley, March, 2012
- Applied Mathematics Seminar, Courant Institute, February, 2012
- Computational Statistical Mechanics Seminar, Courant Institute, February, 2012
- Applied Mathematics Seminar, UC Berkeley, February, 2012
- Numerical Analysis Seminar, University of Texas at Austin, October 2011
- Scientific Computing and Matrix Computations Seminar, UC Berkeley, September, 2011
- Special PACM Colloquium, Princeton University, March 2011
- Special Imaging and Computing Seminar, MIT, January 2011
- Special PACM Colloquium, Princeton University, March 2010
- Numerical Analysis Seminar, University of Texas at Austin, February 2010
- Numerical Analysis Seminar, University of Texas at Austin, May 2009