Core Software Blocks in Quantum Chemistry

The MolSSI sponsored a workshop in Asilomar, California, May 7-10, 2017, focused on the core components of quantum chemistry software packages.  The goals of the event were to bring together developers working in developing core functionality in  electronic structure, to discuss current challenges, to identify common needs and routes for collaborations, and to develop use cases for tensor and integral libraries.

The program included short talks, poster presentations, and ample time for moderated and unstructured discussions.

A report on the workshop’s outcomes is here.

Organizer: Prof. Anna KrylovMolSSI Board of Directors, University of Southern California

MolSSI Software Scientists: Benjamin Pritchard, Daniel Smith

Agenda

Sunday, May 7, 2017

6:00-7:00pm: Dinner

7:30 Anna Krylov (USC): “MolSSI and some lessons from previous workshop, goals of the workshop”
7:45 Theresa Windus (Iowa): “Mission of the Molecular Science Consortium”
8:00 Introduction of participants
9:00-10:30 Reception and posters

Monday, May 8, 2017

Breakfast: 7:30-9:00

Session I: Overview of tensors projects and current developments (moderator Daniel Smith)

9:00 Daniel Smith (MolSSI): Overview of tensor projects
9:10 Evgeny Epifanovsky (Q-Chem): Overview of Libtensor
9:30 Ed Solomonik: “An Overview of Cyclops Tensor Framework”
9:50 Ed Valeev (VT): “TiledArray: A composable massively parallel block-sparse tensor framework”

10:10-10:30 Coffee break

10:30 Devin Matthews (UT Austin): “Aquarius and TBLIS: Orthogonal Axes in Multilinear Algebra”
10:50 Karol Kowalskii (PNNL, NWChem): “NWChem, NWChemEX , and new tensor algebra systems for many-body methods”
11:10 Chong Peng (VT): “Many-body toolkit in re-designed Massively Parallel Quantum Chemistry package”
11:30 Moderated discussion: “What problems are we still solving?”

Lunch: 12:00-1:00pm

1:00-6:00pm Free time for unstructured discussions 5:00 Posters (coffee/tea)

Dinner: 6:00-7:00pm

Session II: Computer science perspective (moderator Ben Pritchard)

7:15 Khaled Ibrahim (LBNL): “Scaling Tensor Contractions: A Programming Model Perspective”
7:35 Jeff Hammond (Intel): “Musings on the future of computational chemistry from a hardware perspective.”
7:55 Saday Sadayyapan
8:15 Beverly Sanders (University of Florida), Overview of ACES4 project
8:35 Robert Harrison: “Sustaining innovation — look forward!”

9:00-10:30 Posters and social (cash bar)

Tuesday, May 9, 2017

Breakfast: 7:30-9:00

Session III: Overview of integral projects and current developments (moderator Ben Pritchard)

9:00 Ben Pritchard (MolSSI): Overview of integral projects
9:10 Edmond Chow (Gatech): “Simint: Vectorized Obara-Saika Integral Library”
9:30 Ed Valeev (VT): “The Libint compiler for Gaussian integrals”
9:50 Evgeny Epifanovksy (Q-Chem): Overview of Libqint

10:10 Coffee Break

Session IV: Tensors and integrals in various packages and use cases (moderator Ben Pritchard)

10:30 Qiming Sun (Caltech, PySCF): “Analytical Gaussian integrals on Knights Landing coproccessor”.
10:50 Roland Lindh (Uppsala, MOLCAS): “Integral libraries a redundant notion?”
11:10 Johannes Dieterich (Princeton, TigerCI): “TigerCI: Local multi-reference configuration interaction”
11:30: Moderated discussion

Lunch: 12:00 -1:00

Free time for unstructured discussions 5:00 Posters (coffee/tea)

Dinner: 6-7:00

Session V: Tensors and integrals in various packages and use cases (moderator Daniel Smith)

7:15 Xintian Feng (UC Berkeley/Q-Chem): Cholesky and RI in Q-Chem
7:35 Ilya Kaliman (USC): Libxm: Efficient tensor contraction in a single node and GPU
7:55 Dirk Rehn (Heidelberg): “GATOR program: Response properties based on the Algebraic Diagrammatic Construction of the Complex Polarization Propagator”
8:15 Florian Hampe (Mainz, CFOUR): “EOM-CC Methods in Strong Magnetic Fields: Implementation & Tools”
8:35 Moderated discussion

9:00-10:30 Posters and social (cash bar)

Wednesday, May 10, 2017

Breakfast: 7:30-9:00

Session VI: Interoperability discussion (moderator Theresa Windus)

9:00 Theresa Windus: “Interoperability and use cases”
9:20 Moderated discussion

Topic 1: “Integrals”, Lead: Ben Pritchard
Topic 2: “Tensor Libraries”, Lead: Anna Krylov

Lunch: 12:00 Departure

Participants

  • Edmond Chow, Georgia Tech
  • Johannes Dieterich, Princeton University
  • Evgeny Epifanovsky, QChem
  • Xintian Feng, University of California, Berkeley
  • Anastasia Gunina, Iowa State
  • Jeff Hammond, Intel
  • Florian Hampe, University of Mainz
  • Robert Harrison, MolSSI Board of Directors, SUNY Stony Brook
  • Khaled Ibrahim, Lawrence-Berkeley National Lab
  • Andrew James, Virginia Tech
  • Ilya Kaliman, University of Southern California
  • Karol Kowalski, Pacific Northwest National Lab
  • Roland Lindh, Uppsala University
  • Devin Matthews, University of Texas
  • Adrian Morrison, Ohio State University
  • Kaushik Nanda, University of Southern California
  • Chong Peng, Virginia Tech
  • Pavel Pokhilko, University of Southern California
  • Dirk Rehn, University of Heidelberg
  • Saday Sadayappan, Ohio State University
  • Beverly Sanders, University of Florida
  • Edgar Solomonik, University of Illinois at Urbana-Champaign
  • John Stanton, University of Florida
  • Qiming Sun, California Institute of Technology
  • Ruslan Tazhigulov, Boston University
  • Eduard Valeyev, Virginia Tech
  • Theresa Windus, MolSSI Board of Directors, Iowa State