TY - JOUR
T1 - Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
AU - Jensen, Phillip Wagner Kastberg
AU - Kjellgren, Erik Rosendahl
AU - Reinholdt, Peter
AU - Ziems, Karl Michael
AU - Coriani, Sonia
AU - Kongsted, Jacob
AU - Sauer, Stephan P. A.
PY - 2024
Y1 - 2024
N2 - Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets, H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.
AB - Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets, H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.
KW - Faculty of Science
KW - Quantum Computing
KW - linear response theory
KW - excitation energies
U2 - 10.48550/arXiv.2312.12386
DO - 10.48550/arXiv.2312.12386
M3 - Journal article
C2 - 38701352
VL - 20
SP - 3613
EP - 3625
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 9
ER -