Organizers: Volker Blum (Duke U.), Jianfeng Lu (Duke U.), Alvaro Vazquez-Mayagoitia (Argonne National Lab), Chao Yang (Lawrence Berkeley National Lab) Location: Richmond, Virginia Dates: 15-17 August, 2018 Workshop website: https://wordpress.elsi-interchange.org/index.php/elsi-workshop-2018/ The eigenvalue problem touches virtually every application of electronic structure theory to molecular or solid-state (materials) simulations. For small problems, traditional O(N^3) eigenvalue solver libraries are […]
The Richard E. Tapia Center for Excellence and Equity at Rice University sponsored a webinar featuring MolSSI Software Scientist, Dr. Daniel Smith, on Thursday, March 22nd, at 4:00pm EDT. The webinar recording is available here: http://connectpro34095443.adobeconnect.com/pptvruibvy29/ As scientists routinely work on an increasingly smaller scale, we continuously find and explore phenomena that are sometime quite counterintuitive […]
Deadline: April 15, 2018 The Molecular Sciences Software Institute (MolSSI) is pleased to announce the third Software Fellowship competition and the second competition of 2018. These prestigious awards will recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including […]
Organizer: Prof. Alexey Akimov Location: University at Buffalo, Buffalo, NY Dates: 8-11 June 2018 The workshop brought together quantum chemistry and quantum dynamics experts developing methodologies and software for excited states dynamics in a broader sense, including semi-classical and quantum-classical theories of nuclear quantum and nonadiabatic effects. The workshop encompassed niche methodological developments, emphasizing the needs and capabilities […]
The Molecular Sciences Software Institute (MolSSI) located at Virginia Tech seeks candidates for multiple software scientist positions in the areas of computer science and software engineering. The successful candidates will be actively involved in an interdisciplinary team who will help design and develop software frameworks that will deliver new scientific advances in molecular sciences. The […]
Date: Tuesday, March 20th, 2018 Location: Chart A Room, Hilton New Orleans Riverside, 2 Poydras St, New Orleans, Louisiana Organizers: Sudhakar Pamidighantam (Indiana University), Nancy Wilkins-Diehr (University of California, San Diego), Marlon Pierce (Indiana University) The goals for this workshop were to catalyze greater usage of science gateways and advanced cyberinfrastructure by the molecular science community, to […]
The Molecular Sciences Software Institute (MolSSI) located at Virginia Tech seeks candidates for multiple software scientist positions in the area of biophysical science. The successful candidates will be actively involved in an interdisciplinary team who will help develop software frameworks, interact with community code developers including Software Fellows, develop and provide software development training, collaborate […]
The MolSSI Board of Directors is pleased to announce that the Science and Software Advisory Board has chosen the winners of the 2018 Phase-I Software Fellowships! Adam Abbott, University of Georgia Caitlin Bannan, University of California, Irvine Dr. M. Eric Irrgang, University of Virginia Aaron Mahler, Duke University Dr. James McClain, Cal Tech Justin Provazza, Boston […]
Dates: February 2 – 3, 2017 Organizers: Teresa Head-Gordon (U.C. Berkeley and MolSSI), Steve Louie (U.C. Berkeley), and Jeff Neaton (U.C. Berkeley) Workshop The goal of this workshop was to bring together developers and domain scientists in computational materials science to discuss the “state of the art” in software efforts around four topics: Methods for […]
Dates: November 30th – December 1st, 2017 Organizers: Dr. Daniel G. A. Smith (MolSSI), Dr. Bert de Jong (LBNL), Dr. Marcus Hanwell (Kitware), and Dr. Aaron Virshup (Autodesk) Location: Lawrence Berkeley National Laboratory, Berkeley, California Workshop The goal of this workshop is to produce a schema that will provide API like access to pre-existing quantum […]