Reduced density matrix formulation of quantum linear response
Reduced density matrix formulation of quantum linear response
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photoinduced processes in molecular systems. With the advances of quantum computing, we recently adapted this method for near-term quantum hardware using a truncated active space approximation with orbital rotation, named quantum linear response (qLR). In an effort to reduce the classic cost of this hybrid approach, we here derive and implement a reduced density matrix (RDM) driven approach of qLR. This allows for the calculation of spectral properties of moderately sized molecules with much larger basis sets than so far possible. We report qLR results for benzene and R-methyloxirane with a cc-pVTZ basis set and study the effect of shot noise on the valence and oxygen K-edge absorption spectra of H2O in the cc-pVTZ basis.
Quantum Computation, Quantum Chemistry, Quantum algorithms, computational chemistry, Theoretical Chemistry
von Buchwald, Theo Juncker
b163c171-9daf-42dd-8336-552539d9215b
Ziems, Karl Michael
6d346238-2471-47c7-b89f-590059caf037
Kjellgren, Erik Rosendahl
c05eb9d4-e87e-43da-800a-1828d8d7f95f
Sauer, Stephan P.A.
7a0e1312-165e-4670-ac1c-a0f3541e4181
Kongsted, Jacob
460ce016-8491-4084-8934-a439c16105c5
Coriani, Sonia
a1d68d22-6db5-4c02-9971-097ff3f7bc71
6 August 2024
von Buchwald, Theo Juncker
b163c171-9daf-42dd-8336-552539d9215b
Ziems, Karl Michael
6d346238-2471-47c7-b89f-590059caf037
Kjellgren, Erik Rosendahl
c05eb9d4-e87e-43da-800a-1828d8d7f95f
Sauer, Stephan P.A.
7a0e1312-165e-4670-ac1c-a0f3541e4181
Kongsted, Jacob
460ce016-8491-4084-8934-a439c16105c5
Coriani, Sonia
a1d68d22-6db5-4c02-9971-097ff3f7bc71
von Buchwald, Theo Juncker, Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Sauer, Stephan P.A., Kongsted, Jacob and Coriani, Sonia
(2024)
Reduced density matrix formulation of quantum linear response.
Journal of Chemical Theory and Computation.
(doi:10.1021/acs.jctc.4c00574).
Abstract
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photoinduced processes in molecular systems. With the advances of quantum computing, we recently adapted this method for near-term quantum hardware using a truncated active space approximation with orbital rotation, named quantum linear response (qLR). In an effort to reduce the classic cost of this hybrid approach, we here derive and implement a reduced density matrix (RDM) driven approach of qLR. This allows for the calculation of spectral properties of moderately sized molecules with much larger basis sets than so far possible. We report qLR results for benzene and R-methyloxirane with a cc-pVTZ basis set and study the effect of shot noise on the valence and oxygen K-edge absorption spectra of H2O in the cc-pVTZ basis.
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Published date: 6 August 2024
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Publisher Copyright:
© 2024 American Chemical Society.
Keywords:
Quantum Computation, Quantum Chemistry, Quantum algorithms, computational chemistry, Theoretical Chemistry
Identifiers
Local EPrints ID: 498226
URI: http://eprints.soton.ac.uk/id/eprint/498226
ISSN: 1549-9618
PURE UUID: 44c79962-389a-4006-ba56-ae2357d980bf
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Date deposited: 12 Feb 2025 17:49
Last modified: 13 Feb 2025 03:16
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Contributors
Author:
Theo Juncker von Buchwald
Author:
Karl Michael Ziems
Author:
Erik Rosendahl Kjellgren
Author:
Stephan P.A. Sauer
Author:
Jacob Kongsted
Author:
Sonia Coriani
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