SUPPORT OF A SUMMER SCHOOL AND WORKSHOP FOCUSED ON THEORY AND APPLICATIONS OF TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Project Details

Description

This activity seeks to establish a new workshop on Time-Dependent Density Functional Theory (TDDFT) to be held every two years in the US. The goal is to create and maintain a national community of scholars with a deep understanding of TDDFT, regarding its capabilities, limitations, as well as its high-performance computing context. The five-day workshop includes 30 graduate participants and theory lectures in the morning followed by practical hands-on computational sessions in the afternoons, followed by lectures where experts present cutting-edge research from the field. Funding from the DOE for the first iteration in July 2017 will help to alleviate the costs of the student researchers that attend the workshop.TDDFT is a method that is increasingly used to compute electronic processes in a wide range of applications. Of particular relevance is its use in computational simulations of energy applications, where both a fundamental understanding of electronic excitations and charge-transfer processes, as well as efficient and reliable methods for their computational simulation are required. While TDDFT is an exact reformulation of the quantum mechanics of many-body systems, in practice approximations are needed for the unknown 'exchange-correlation functional', a central player in the theory. It is essential for the user of the theory to have a solid understanding of these approximations in order to assess the reliability of the results obtained when modeling experiment and designing materials. Further, hands-on experience with computational codes is critical from the very start. It is also important for those going into functional development to have both a deep understanding of the underlying theory as well as practical working knowledge of the coding aspects. Through the theoretical lectures planned for the morning, together with hands-on practical sessions in the afternoons, graduate students and junior postdoctoral researchers will gain an informed working knowledge and understanding of the field. Student researchers will network both with their peers and with senior researchers in the field, creating a strong community of scholars.
StatusFinished
Effective start/end date9/1/168/31/17

Funding

  • Basic Energy Sciences: $10,500.00

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