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Friday 14 October 2016, 12:20-12:40
Applying Stochastic Coupled Cluster Theory to the Solid State
- 👤 Speaker: Charlie Scott (University of Cambridge)
- 📅 Date & Time: Friday 14 October 2016, 12:20 - 12:40
- 📍 Venue: Unilever Lecture Theatre, Department of Chemistry
Abstract
Previous work applying quantum chemical methods to periodic systems has shown that the Coupled Cluster approximation can provide high-quality estimates of a variety of properties at polynomial cost, in keeping with its performance in molecular systems. In this talk I describe the extension of stochastic solution of the coupled cluster equations to the solid state, enabling access to arbitrary truncation levels of the coupled cluster approximation in the solid state for the first time. I will also briefly cover algorithmic insights provided by this work that shed light on issues previously encountered within the implementation of SCCT and led to further reductions in memory requirements compared to conventional coupled cluster theory.
Series This talk is part of the Extra Theoretical Chemistry Seminars series.
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