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Stochastic multi-reference perturbation theory with application to linearized coupled cluster method
Guillaume Jeanmairet, Sandeep Sharma, Ali Alavi
In this article we report a stochastic evaluation of the recently proposed LCC multireference perturbation theory [Sharma S., and Alavi A., J. Chem. Phys. 143, 102815, (2015)]. In…
Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet +2
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic…
Combining internally contracted states and matrix product states to perform multireference perturbation theory
Sandeep Sharma, Gerald Knizia, Sheng Guo +1
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by t…
Ultrafast Local Magnetization and Demagnetization in Heusler Alloys
P. Elliott, T. Müller, J. K. Dewhurst +2
With the goal of pushing Spintronic devices towards faster and faster timescales, we demonstrate, using ab-intio time-dependent density functional theory simulations of bulk Heusle…