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Near exact excited states of the carbon dimer in a quadruple-zeta basis using a general non-Abelian density matrix renormalization group algorithm
Sandeep Sharma
We extend our previous work [J. Chem. Phys, \textbf{136}, 124121], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group (DMRG) algorithm, to additio…
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…
Subluminal light pulse propagation in a Λ-type atom-molecule coupled system
Sandeep Sharma, Bimalendu Deb, Tarak N. Dey
We show theoretically the presence of electromagnetically induced transparency (EIT) like feature in a Λ-type atom-molecule coupled system. We demonstrate that EIT in such a system…
Laser induced ultrafast demagnetization: an \emph{ab-initio} perspective
K. Krieger, J. K. Dewhurst, P. Elliott +2
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetiz…
The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
Qiaoni Chen, George H. Booth, Sandeep Sharma +2
We obtain the phase-diagram of the half-filled honeycomb Hubbard model with density matrix embedding theory, to address recent controversy at intermediate couplings. We use cluster…