Simon D. Smart

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

Giovanni Li Manni, Simon D. Smart, Ali Alavi · Journal of Chemical Theory and Computation · 2016 · 217 citations

Numerical Analysis, Engineering, Computational Chemistry +20

An excited-state approach within full configuration interaction quantum Monte Carlo

Nick S. Blunt, Simon D. Smart, George H. Booth et al. · The Journal of Chemical Physics · 2015 · 105 citations · Full text

Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach

Werner Dobrautz, Simon D. Smart, Ali Alavi · The Journal of Chemical Physics · 2019 · 88 citations · Full text

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question

Csaba Daday, Simon D. Smart, George H. Booth et al. · Journal of Chemical Theory and Computation · 2012 · 75 citations

Engineering, Excitation Energy Transfer, Computational Chemistry +17

An early evaluation of Intel's optane DC persistent memory module and its impact on high-performance scientific applications

Michèle Weiland, Holger Brunst, Tiago Quintino et al. · 2019 · 60 citations · Full text

Non-volatile Memory, Engineering, Early Evaluation +18