TY - JOUR
T1 - Which options exist for NISQ-friendly linear response formulations?
AU - Ziems, Karl Michael
AU - Kjellgren, Erik Rosendahl
AU - Reinholdt, Peter
AU - Jensen, Phillip Wagner Kastberg
AU - Sauer, Stephan P. A.
AU - Kongsted, Jacob
AU - Coriani, Sonia
PY - 2024
Y1 - 2024
N2 - Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation remains challenging. Quantum computers are poised to facilitate the simulation of such systems, and recently, a quantum linear response formulation (qLR) was introduced. To apply qLR to near-term quantum computers beyond a minimal basis set, we here introduce a resource-efficient qLR theory using a truncated active-space version of the multi-configurational self-consistent field LR ansatz. Therein, we investigate eight different near-term qLR formalisms that utilize novel operator transformations that allow the qLR equations to be performed on near-term hardware. Simulating excited state potential energy curves and absorption spectra for various test cases, we identify two promising candidates dubbed ``proj LRSD'' and ``all-proj LRSD''.
AB - Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation remains challenging. Quantum computers are poised to facilitate the simulation of such systems, and recently, a quantum linear response formulation (qLR) was introduced. To apply qLR to near-term quantum computers beyond a minimal basis set, we here introduce a resource-efficient qLR theory using a truncated active-space version of the multi-configurational self-consistent field LR ansatz. Therein, we investigate eight different near-term qLR formalisms that utilize novel operator transformations that allow the qLR equations to be performed on near-term hardware. Simulating excited state potential energy curves and absorption spectra for various test cases, we identify two promising candidates dubbed ``proj LRSD'' and ``all-proj LRSD''.
KW - Faculty of Science
KW - Quantum Computing
KW - linear response theory
KW - Excitation Energy
KW - mult-iconfigurational self-consistent field
U2 - 10.48550/arXiv.2312.13937
DO - 10.48550/arXiv.2312.13937
M3 - Journal article
C2 - 38662999
VL - 20
SP - 3551
EP - 3565
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 9
ER -