327 citations · 1.1k across the 25 of their papers we have counts for
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More quantum chemistry with fewer qubits
Jakob Günther, Alberto Baiardi, Markus Reiher +1
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid…
Flexible DMRG-based framework for anharmonic vibrational calculations
Nina Glaser, Alberto Baiardi, Markus Reiher
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensi…
Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination
Robin Feldmann, Alberto Baiardi, Markus Reiher
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equ…