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Fast randomized iterative numerical linear algebra for quantum chemistry and other applications Weare, Jonathan
Description
I will discuss a family of recently developed stochastic techniques for linear algebra problems involving massive matrices. These methods can be used to, for example, solve linear systems, estimate eigenvalues/vectors, and apply a matrix exponential to a vector, even in cases where the desired solution vector is too large to store. The first incarnations of this idea appear for dominant eigenproblems arising in statistical physics and in quantum chemistry and were inspired by the real space diffusion Monte Carlo algorithm which has been used to compute chemical ground states for small systems since the 1970's. I will discuss our own general framework for fast randomized iterative linear algebra as well share a (very partial) explanation for their effectiveness. I will also report on the progress of an ongoing collaboration aimed at developing fast randomized iterative schemes specifically for applications in quantum chemistry. This talk is based on joint work with Lek-Heng Lim, Timothy Berkelbach, and Sam Greene.
Item Metadata
Title |
Fast randomized iterative numerical linear algebra for quantum chemistry and other applications
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Creator | |
Publisher |
Banff International Research Station for Mathematical Innovation and Discovery
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Date Issued |
2018-11-13T17:05
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Description |
I will discuss a family of recently developed stochastic techniques for linear algebra problems involving massive matrices. These methods can be used to, for example, solve linear systems, estimate eigenvalues/vectors, and apply a matrix exponential to a vector, even in cases where the desired solution vector is too large to store. The first incarnations of this idea appear for dominant eigenproblems arising in statistical physics and in quantum chemistry and were inspired by the real space diffusion Monte Carlo algorithm which has been used to compute chemical ground states for small systems since the 1970's. I will discuss our own general framework for fast randomized iterative linear algebra as well share a (very partial) explanation for their effectiveness. I will also report on the progress of an ongoing collaboration aimed at developing fast randomized iterative schemes specifically for applications in quantum chemistry. This talk is based on joint work with Lek-Heng Lim, Timothy Berkelbach, and Sam Greene.
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Extent |
35.0
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Subject | |
Type | |
File Format |
video/mp4
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Language |
eng
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Notes |
Author affiliation: New York University
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Series | |
Date Available |
2019-05-13
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Provider |
Vancouver : University of British Columbia Library
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Rights |
Attribution-NonCommercial-NoDerivatives 4.0 International
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DOI |
10.14288/1.0378704
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URI | |
Affiliation | |
Peer Review Status |
Unreviewed
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Scholarly Level |
Researcher
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Rights URI | |
Aggregated Source Repository |
DSpace
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Item Media
Item Citations and Data
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International