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Lecture

Computational Study of Quantum Interaction Phenomena

Description

This lecture explores the computational study of quantum interaction phenomena in materials, focusing on high-performance computing (HPC). Topics include N-particle quantum mechanics, ab initio GW and GW-BSE approaches, and the application to various materials. The lecture also covers the Center for Computational Study of Excited-State Phenomena in Energy Materials, the BerkeleyGW package, and the field-driven phenomena in Angle-Resolved Photoemission Spectroscopy. Additionally, it discusses exascale computing for the DOE Office of Science, GPU-accelerated systems, and the performance of CPUs versus GPUs. The lecture concludes with a detailed overview of the NOMAD Center of Excellence and its mission to advance computational materials science.

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Related concepts (17)

Exascale computing

Exascale computing refers to computing systems capable of calculating at least "1018 IEEE 754 Double Precision (64-bit) operations (multiplications and/or additions) per second (exaFLOPS)"; it is a measure of supercomputer performance. Exascale computing is a significant achievement in computer engineering: primarily, it allows improved scientific applications and better prediction accuracy in domains such as weather forecasting, climate modeling and personalised medicine.

Quantum mechanics

Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.

Berkeley, California

Berkeley (ˈbɜrkli ) is a city on the eastern shore of San Francisco Bay in northern Alameda County, California, United States. It is named after the 18th-century Anglo-Irish bishop and philosopher George Berkeley. It borders the cities of Oakland and Emeryville to the south and the city of Albany and the unincorporated community of Kensington to the north. Its eastern border with Contra Costa County generally follows the ridge of the Berkeley Hills. The 2020 census recorded a population of 124,321.

Berkeley DB

Berkeley DB (BDB) is an unmaintained embedded database software library for key/value data, historically significant in open source software. Berkeley DB is written in C with API bindings for many other programming languages. BDB stores arbitrary key/data pairs as byte arrays, and supports multiple data items for a single key. Berkeley DB is not a relational database, although it has database features including database transactions, multiversion concurrency control and write-ahead logging.

Petascale computing

Petascale computing refers to computing systems capable of calculating at least 1015 floating point operations per second (1 petaFLOPS). Petascale computing allowed faster processing of traditional supercomputer applications. The first system to reach this milestone was the IBM Roadrunner in 2008. Petascale supercomputers were succeeded by exascale computers. Floating point operations per second (FLOPS) are one measure of computer performance.

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