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Title: Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

Abstract

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

Authors:
 [1]
  1. City Univ. (CUNY), NY (United States). Dept. of Physics
Publication Date:
Research Org.:
City Univ. (CUNY), NY (United States). Research Foundation of CUNY
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
OSTI Identifier:
1422032
Report Number(s):
DOE-Maitra-16415
DOE Contract Number:  
SC0016415
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 96 KNOWLEDGE MANAGEMENT AND PRESERVATION

Citation Formats

Maitra, Neepa. Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory. United States: N. p., 2017. Web. doi:10.2172/1422032.
Maitra, Neepa. Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory. United States. doi:10.2172/1422032.
Maitra, Neepa. Thu . "Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory". United States. doi:10.2172/1422032. https://www.osti.gov/servlets/purl/1422032.
@article{osti_1422032,
title = {Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory},
author = {Maitra, Neepa},
abstractNote = {The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.},
doi = {10.2172/1422032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Aug 31 00:00:00 EDT 2017},
month = {Thu Aug 31 00:00:00 EDT 2017}
}

Technical Report:

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