36th Workshop on Recent Developments in Electronic Structure Methods
June 2-5th 2024
Tutorials beginning June 2, 4:00 PM ET Conference ending June 5, 12:00 PM ET
The Electronic Structure Workshop series brings together researchers to discuss new methods for computing previously inaccessible properties, breakthroughs in computational efficiency and accuracy, and novel applications of these approaches to the study of molecules, liquids, and solids. Since 1989, the Electronic Structure Workshop has been hosted by more than a dozen universities and institutions.
Attendees of the 36th Workshop on Recent Developments in Electronic Structure Methods (ES24) held at Boston University, June 2-5th 2024.
ES24 was held on the campus of Boston University with tutorials on the 17th floor of the BU Computing & Data Sciences (CDS) center, which opened in 2023 as part of a new faculty focused on data science. The talks were held in the School of LAW seminar room with the capability to record the presentations and stream talks via Zoom.
Chair Andrew Rappe, Chair of the national committee for the Workshop on Recent Developments in Electronic Structure
Organizing Committee Sahar Sharifzadeh (ES24 Chair): Department of Electrical & Computer Engineering, Boston University David Coker: Department of Chemistry, Boston University Ksenia Bravaya: Department of Chemistry, Boston University David Campbell: Department of Physics, Boston University Qianq Cui: Department of Chemistry, Boston University
NEXMD is a powerful simulation tool for Nonadiabatic excited state molecular dynamics in large (100s of atoms) molecules. It includes various methods for nonadiabatic molecular dynamics, including Ehrenfest, surface hopping, and the multiconfigurational Ehrenfest approach. This tutorial will provide an introduction to performing trajectory surface hopping simulations in the NEXMD code. In this tutorial, we will provide a brief overview of the underlying surface hopping theory and algorithms. We will then use the NEXMD code to perform example simulations of photoexcited dynamics and internal conversion. Topics will include understanding the input file, ground state equilibration and conformational sampling, modeling photoexcitation laser pulse (how to set initial excited state), and running excited state trajectories. Finally, we will explain the various simulation outputs and common data analysis.
ComDMFT, developed at BNL and Rutgers University, provides electronic structure codes ranging from DFT to GW, quantum embedding methods leveraging DMFT to RISB, and quantum impurity solvers from exact-diagonalization to quantum Monte Carlo (QMC). Unique features include full Dirac relativity, all-electron basis sets, GPU accelerated QMC, self-consistent quasi-particle or full GW and the combination of self-consistent GW methods with DMFT. Recently we have released Portobello, a unified, powerful quantum embedding platform which is easy to use and allows developers to extend and modify the methods. In this session, to be presented by R. Adler, with a brief theoretical introduction by G. Kotliar and online assistance of C Melnick, we will illustrate its use on archetypical correlated systems like NiO and FeSe.
We are committed to having a diverse and broad participation in the workshop, and travel and lodging support will be available to help enable participation—please request this in the registration form. In the form, please indicate what your estimated travel cost would be and describe your need for this support. All responses will be kept confidential. Caregiving support is also available. Preference will be given to students, postdocs, early-career faculty, women, and underrepresented minorities. Speakers and other attendees are all eligible. Among non-speakers, those presenting posters will be given preference. Support will be provided by direct payment of lodging costs and/or travel reimbursement. The local organizing committee will select recipients of travel support based on the criteria above and availability of funds.
Following the guidelines set forth by the American Physical Society for their own meetings, it is the policy of the Electronic Structure Workshop that all participants, including attendees, vendors, BU staff, volunteers, and all other stakeholders at the Workshop will conduct themselves in a professional manner that is welcoming to all participants and free from any form of discrimination, harassment, or retaliation. Participants will treat each other with respect and consideration to create a collegial, inclusive, and professional environment at the Electronic Structure Workshop. Creating a supportive environment to enable scientific discourse is the responsibility of all participants.Participants will avoid any inappropriate actions or statements based on individual characteristics such as age, race, ethnicity, sexual orientation, gender identity, gender expression, marital status, nationality, political affiliation, ability status, educational background, or any other characteristic protected by law. Disruptive or harassing behavior of any kind will not be tolerated. Harassment includes but is not limited to inappropriate or intimidating behavior and language, unwelcome jokes or comments, unwanted touching or attention, offensive images, photography without permission, and stalking.Violations of this code of conduct policy should be reported to meeting organizers. Sanctions may range from verbal warning, to ejection from the meeting without refund, to notifying appropriate authorities. Retaliation for complaints of inappropriate conduct will not be tolerated. If a participant observes inappropriate comments or actions and personal intervention seems appropriate and safe, they should be considerate of all parties before intervening.
Questions
For questions, contact David Coker, coker@bu.edu, or Sahar Sharifzadeh, ssharifz@bu.edu.
36th Workshop on Recent Developments in Electronic Structure Methods
