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A transformed framework for dynamic correlation in multireference problems
Alexander Yu. Sokolov, Garnet Kin-Lic Chan
We describe how multirefence dynamic correlation theories can be naturally obtained as single-reference correlation theories in a canonically transformed frame. Such canonically tr…
A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
Sandeep Sharma, Garnet Kin-Lic Chan
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space…
Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
Sandeep Sharma, Takeshi Yanai, George H. Booth +2
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte…
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma, Kantharuban Sivalingam, Frank Neese +1
FeS clusters are a universal biological motif. They carry out electron transfer, redox chemistry, and even oxygen sensing, in diverse processes including nitrogen fixation, respira…
A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
Sandeep Sharma, Garnet Kin-Lic Chan
We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett.57, 852 (2002)] to quantum chemical Hamiltonians. This inv…