News

2024

[September 19 2024] We had a great monthly ELSI Update Meeting today – these meetings happen monthly (next up October 17, 2024, 10:30 am US East Coast time) and they are open to anyone with an interest in ELSI. We do not usually publicize them widely, purely for logistical reasons (sorry), but please contact us if you are interested in any of these meetings, October or in the future.

[August 26 2024] ELSI version 2.11.0 was released with a number of very helpful updates (see CHANGELOG). Yes, this news page skipped one release (2.10.0), which also happened earlier. We are proud and grateful that the DLA-Future solver is supported thanks to Rocco Meli. Intel’s new LLVM compilers are now also supported. Alberto Garcia contribute a number of essential updates, and we are very grateful for work on ChaSE (Edoardo di Napoli, Xinzhe Wu), David Williams-Young (PEXSI), William Dawson (NTPoly), Sebastian Kokott, Sebastian Ehlert, Uthpala Herath, and many others as well. As of this writing, a number of good merge requests are in the pipeline, so expect more soon.

[February 19, 2024 – February 24, 2024] We will be co-organizing a CECAM workshop in Spring 2024: Electronic Structure Software Development: Advancing the Modular Paradigm

2023

[August 23 2023] ChASE version 1.4.0 with NCCL support for distributed GPU systems has been upgraded within ELSI.

[January 27 2023] The ChASE eigensolver targeting sequences of eigenproblems as they emerge in Density Functional Theory, can now be used through the ELSI interface

2022

We co-organized two CECAM workshops in Fall 2022:

[2022-11-15 – 2022-11-18] Challenges and Advances in Solving Eigenproblems for Electronic-Structure Theory

[2022-10-10 – 2022-10-21] Electronic Structure Software Development: Best Practices and Tools

[2022-05-31] The codes for the quadrature rules on a sphere with D6h symmetry and without symmetry (ESTD) are available in the ELSI gitlab repositories. (D6hgrid, ESTDgrid)

[2022-04-08] An update release, ELSI v2.9.0, is now available on the Download page. The full changelog is here. ELSI is becoming more accelerator friendly with the integer8 indices. We have also updated the single-precision subroutines. For python users, we provide a detailed description of elsipy in this link.

2021

[2021-07-20] An bug fix release, ELSI v2.8.2, is now available on the Download page.

[2021-06-20] Charge transfer states and carrier generation in 1D organolead iodide semiconductors is published in J. Mater. Chem. A! We used ELSI for constraint DFT calculation.

[2021-06-15] An update release, ELSI v2.8.1, is now available on the Download page. This release features a Cython based MPI4py/python interface.

[2021-04-15] An update release, ELSI v2.8.0, is now available on the Download page.

[2021-03-08] A bug fix release, ELSI v2.7.1, is now available on the Download page.

[2021-03-07] An update release, ELSI v2.7.0, is now available on the Download page. This release features a new implementation of the frozen core approximation, which speeds up the diagonalization of all-electron Hamiltonians. We welcome your feedback!

[2021-01-21]  GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems is published in Computer Physics Communications!

2020

[2020-11-17] A bug fix release, ELSI v2.6.4, is now available on the Download page.

[2020-11-03] A bug fix release, ELSI v2.6.3, is now available on the Download page.

[2020-07-04] A new overview of the latest developments and future plans of the ELSI project is published in Computer Physics Communications!

[2020-06-27] A bug fix release, ELSI v2.6.1, is now available on the Download page.

[2020-06-22] An update release, ELSI v2.6.0, is now available on the Download page. This release incorporates various new features of the ELPA eigensolver, including GPU acceleration on NVIDIA devices. A list of changes and fixes may be found on the Changelog page. If you have any comments or suggestions, please don’t hesitate to let us know!

[2020-05-27] A paper reviewing recent developments and applications of the SIESTA software package is published in the Journal of Chemical Physics as editor’s pick. We are glad that the integration of the ELSI interface into SIESTA is included in this paper. Thank you, SIESTA!

[2020-04-08] New developments of GPU acceleration in the ELPA2 eigensolver is now available in the development repository of ELPA and in the 2020.05.001 release of ELPA. The GPU ELPA solver has been added to the development version of ELSI and will be included in the next release of ELSI.

[2020-03-23] A paper describing recently developed capabilities of the DFTB+ software package, including the use of the ELSI interface, is published in the Journal of Chemical Physics as a featured article!

[2020-02-11] An update release, ELSI v2.5.0, is now available on the Download page. This release adds support for solving the Bethe-Salpeter eigenproblem by using the BSEPACK library. See the Changelog page for a complete list of new features and bug fixes.

[2020-01-22] Eigensolvers in the BSEPACK package, a distributed-memory library targeting Bethe-Salpeter eigenproblems, can be used through the ELSI interface now.

2019

[2019-11-21] ELSI support is now available in the MaX release version of SIESTA!

[2019-11-16] A bug fix release, ELSI v2.4.1, is now available on the Download page.

[2019-11-10] An update release, ELSI v2.4.0, is now available on the Download page. This release adds support for dense eigensolvers in the EigenExa and MAGMA libraries. See the Changelog page for more information. Any feedback would be greatly appreciated, as always.

[2019-10-23] Eigensolvers in the MAGMA library can be used through the ELSI interface. The MAGMA project provides a dense linear algebra framework for shared-memory heterogeneous architectures consisting of manycore and GPU systems. Stay tuned for more GPU support in ELSI!

[2019-07-25] Eigensolvers in the EigenExa library now can be used through the ELSI interface. EigenExa provides massively parallel implementations of direct, dense eigensolvers based on the conventional tridiagonalization approach and a newly developed pentadiagonalization approach.

[2019-07-05] A bug fix release, ELSI v2.3.1, is now available on the Download page.

[2019-07-01] Great news from the DFTB+ project: ELSI and the solvers it supports are available in the DFTB+ 19.1 release!

[2019-06-24] An update release, ELSI v2.3.0, is now available on the Download page. The ELSI interface is able to use an externally compiled PEXSI library now. See the Changelog page for a list of enhancements and fixes.

[2019-03-02] A bug fix release, ELSI v2.2.1, is now available on the Download page.

[2019-02-16] ELSI support is now available in the development repository of DFTB+. We hope that DFTB+ users find ELSI useful!

[2019-02-10] An update release, ELSI v2.2.0, is now available on the Download page. The ELSI interface now can take arbitrarily distributed matrices as its input. This release also adds a number of utility subroutines for geometry optimization and molecular dynamics calculations. See the Changelog page for a list of enhancements and fixes.

[2019-01-07] ELSI developers participated in the Extended Software Development Workshop: Scaling Electronic Structure Applications, held in Dublin, Ireland from January 7-18, 2019.

2018

[2018-10-23] An update release, ELSI v2.1.0, is now available on the Download page. This release adds support for linear scaling density matrix purification algorithms in the NTPoly library. Additional improvements are summarized on the Changelog page. We welcome your feedback and suggestions, as always.

[2018-08-17] The ELSI Workshop “Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory” was held in collaboration with MolSSI from August 15-17 in Richmond, VA, USA. More information, including slides from the presentations given, may be found on the conference website.

[2018-08-07] Density matrix solvers in the NTPoly library now can be used through the ELSI interface. NTPoly is a massively parallel library for computing the functions of sparse matrices, enabling linear scaling density matrix purification methods in ELSI.

[2018-06-22] A bug fix release, ELSI v2.0.2, is now available on the Download page.

[2018-06-13] A bug fix release, ELSI v2.0.1 (we moved to the semantic versioning scheme), is now available on the Download page.

[2018-05-22] We are pleased to announce the release of ELSI 2018.05 (release candidate; v2.0.0). Source code and users’ guide of this release may be found on the Download page. This release adds support for spin-polarized calculations and periodic calculations with multiple k-points. Additional new features and improvements are summarized on the Changelog page. As we are working towards the final release of ELSI 2018.05, we look forward to your feedback and suggestions.

[2018-05-21] An ELSI workshop is planned for summer 2018. This meeting will be open to the community and is intended to foster discussion in computational linear algebra and strategies to address or circumvent the Kohn-Sham eigenvalue problem. Stay tuned!

[2018-04-27] We have opened up the ELSI GitLab server to the general public; anyone can now anonymously clone and pull the latest development branch of ELSI! Feel free to contact us for an account if you would like to submit your own changes to ELSI.

[2018-02-05] ELSI developers participated in the Electronic Structure Library Coding Workshop: ESL Demonstrator workshop held in Lausanne, Switzerland from February 5-16, 2018. Integration into the ESL Bundle and the ESL Demonstrator, SIESTA support, and implementation of a CMake-based build system were initiated during this workshop.

[2018-01-01] The first ELSI publication (ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers) is official!

2017

[2017-07-10] ELSI developers participated in the Electronic Structure Library Coding Workshop: Drivers workshop held in Trieste, Italy from July 10-21, 2017. The implementation of spin channels and k-points in ELSI was initiated during this workshop.

[2017-05-31] ELSI Interface 2017.05 was released today!

[2017-04-11] The ELPA interface in ELSI was upgraded to the 2016.11.001 release. The stability of ELPA and its performance on hybrid CPU/GPU and multi-core architectures are being continuously improved, thanks to the Max Planck Computing and Data Facility (MPCDF) and their collaborators.

2016

[2016-12-14] A GitLab CI was set up to perform continuous integration on the ELSI development repository.

[2016-11-08] A new version of PEXSI, v0.10.1, was released. This update extends support to complex Hermitian Hamiltonian and overlap matrices. New functionalities of this PEXSI release have been integrated into ELSI.

[2016-08-19] The ELSI Connector Meeting 2016 was held at the University of California, Berkeley. This meeting included the core participating teams of ELSI and its stakeholder groups.