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Electronic Structure

First principle electronic structure calculations performed by Kohn-Sham density functional theory (DFT) based approaches have become workhorse computational tools in a wide range of scientific applications in chemistry, physics, materials science, and biology. Both ground state and excited state calculations are being used to model chemical synthesis, design, and discover new materials. However, tackling increasingly larger and more complicated systems presents new challenges, and requires much more efficient numerical algorithms than those available today.

Berkeley Lab researchers are addressing these challenges by combining physical intuition with advanced mathematical analysis, approximation theory, sparse numerical linear algebra, and high performance computing to obtain efficient algorithms for performing electronic structure calculations based on both DFT and post-DFT levels of theories.



The Pole EXpansion and Selected Inversion method (PEXSI) is a fast method for evaluating certain selected elements of a matrix function. PEXSI is highly scalable on distributed memory parallel machines. PEXSI is now used in a number of community electronic structure software packages. Contacts: Lin Lin, Chao Yang


The Discontinuous Galerkin density functional theory (DGDFT) uses a novel adaptive local basis set and the discontinuous Galerkin framework to solve large scale density functional theory calculations. Combined with PEXSI, DGDFT is particularly suited for studying complex low-dimensional materials. Contacts: Lin LinChao Yang

Materials Project

Harnessing the power of supercomputing and state-of-the-art methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Contacts: Kristin Persson, Shreyas Cholia


Machine Learning Software that Enhances Molecular Dynamics Modeling Wins Gordon Bell Prize

November 19, 2020

CRD researchers are co-authors on a research paper that introduces a new machine-learning-based software package for molecular dynamics modeling has won the 2020 ACM Gordon Bell Prize. Read More »

A New Mathematics for Experimental Science

March 17, 2014

In the age of high-resolution detectors and international research collaborations, math has the potential to transform science and accelerate discovery. But this will require state-of-the-art math. That’s where the Center for Applied Mathematics for Energy Research Applications (CAMERA) comes in. Read More »