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Yusuf Hamied Department of Chemistry

 

My research mainly focuses on developing approaches to tackle multireference electronic structure problems in the framework of Coupled Cluster Monte Carlo (CCMC). Currently I am working on implementing a state-specific multireference stochastic coupled cluster method which uses a set of secondary reference determinants to modify the selection and spawning criteria in CCMC, thereby allowing the inclusion of a selected subset of high-order excitations in a formally low truncation level calculation. The method takes full advantage of the flexibility of the stochastic CCMC ansatz, allowing the use of arbitrary reference spaces coupled with variable excitation levels. It shows promise both as a method to treat bond breaking and other chemically relevant manifestations of strong electron correlation and as a tool to investigate the structure of CCMC wavefunctions and perhaps understand which contributions are essential to capture static correlation using the coupled cluster ansatz.

Publications

A stochastic approach to unitary coupled cluster
M-A Filip, AJW Thom
– The Journal of chemical physics
(2020)
153,
214106
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
6625
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– J Chem Theory Comput
(2019)
15,
1728

Research Group

Telephone number

01223 336350 (shared)

Email address

maf63@cam.ac.uk