Chronus Quantum (ChronusQ)

  • Principle Developer / Maintainer 2014-2018
  • Contributor 2018-present
  • Github

ChronusQ is a production quantum chemistry software package written in C++11 specializing in electronic dynamics and relativistic effects in molecular quantum mechanics. It was the primary deliverable from my Ph.D research and is currently maintained by the Li Research Group.

I will contribute to the project, primarily in the context of novel solvers for diagoanlization / inverse problems.

NWChemEx

NWChemEx is an ECP funded quantum chemistry code. My contributions have been in the development of their density functional theory implementation as well as in the integration of scalable linear algebra solvers suitable for exascale computing.

TiledArray

  • Contributor (2020-present)
  • Github

TiledArray is a distributed memory tensor contraction library developed by the Valeev group at Virginia Tech. My primary contributions to TiledArray have been in the development of interfaces for TiledArray data structures to high-performance linear algebra software (e.g. ScaLAPACK, SLATE, etc).

scalapackpp

  • Developer / Maintainer
  • Github

scalapackpp is a C++17 wrapper around the ScaLAPACK distributed memory linear algebra package.

blacspp

  • Developer / Maintainer
  • Github

blacspp is a C++17 wrapper around the BLACS library utilized in distributed memory linear algebra software (e.g. ScaLAPACK)

HAXX

  • Developer / Maintainer
  • Github

HAXX (Hamilton’s Quaternion Algebra for CXX) is a C++14 software infrastructure for the development of efficient scalar and tensorial quaternion algorithms. The novelty of HAXX is that it contained an optimized implementation of quaternionic matrix multiplication for AVX / AVX2.

HAXX was the product of my MolSSI software fellowship in 2017–2018 and is still being developed.

PEXSI

The Pole EXpansion and Selected Inversion (PEXSI) method is a fast method for electronic structure calculation based on Kohn-Sham density functional theory. It efficiently evaluates certain selected elements of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian, which yields a density matrix. It can be used as an alternative to diagonalization methods for obtaining the density, energy and forces in electronic structure calculations. The PEXSI library is written in C++, and uses message passing interface (MPI) to parallelize the computation on distributed memory computing systems and achieve scalability on more than 10,000 processors.

My contribution to PEXSI has been in the development of the modern CMake build system.

CMake Modules

I also curate and maintain a set of CMake modules which target HPC software Github.