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Title: Quantum simulations of excited states with active-space downfolded Hamiltonians

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]
  1. William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA
  2. Microsoft Quantum, Redmond, Washington 98052, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1579996
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Bauman, Nicholas P., Low, Guang Hao, and Kowalski, Karol. Quantum simulations of excited states with active-space downfolded Hamiltonians. United States: N. p., 2019. Web. doi:10.1063/1.5128103.
Bauman, Nicholas P., Low, Guang Hao, & Kowalski, Karol. Quantum simulations of excited states with active-space downfolded Hamiltonians. United States. doi:10.1063/1.5128103.
Bauman, Nicholas P., Low, Guang Hao, and Kowalski, Karol. Sat . "Quantum simulations of excited states with active-space downfolded Hamiltonians". United States. doi:10.1063/1.5128103.
@article{osti_1579996,
title = {Quantum simulations of excited states with active-space downfolded Hamiltonians},
author = {Bauman, Nicholas P. and Low, Guang Hao and Kowalski, Karol},
abstractNote = {},
doi = {10.1063/1.5128103},
journal = {Journal of Chemical Physics},
number = 23,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

Journal Article:
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Works referenced in this record:

On the Relationship Between Continuous- and Discrete-Time Quantum Walk
journal, October 2009


Quantum algorithm for obtaining the energy spectrum of molecular systems
journal, January 2008

  • Wang, Hefeng; Kais, Sabre; Aspuru-Guzik, Alán
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 35
  • DOI: 10.1039/b804804e

Equation-of-motion coupled-cluster calculations of excitation energies. The challenge of ozone
journal, March 1999

  • Watts, John D.; Bartlett, Rodney J.
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 55, Issue 3
  • DOI: 10.1016/s1386-1425(98)00258-3

Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
journal, November 2001

  • Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika
  • The Journal of Chemical Physics, Vol. 115, Issue 18
  • DOI: 10.1063/1.1416173

Applicability of coupled-pair theories to quasidegenerate electronic states: A model study
journal, November 1980

  • Jankowski, K.; Paldus, J.
  • International Journal of Quantum Chemistry, Vol. 18, Issue 5
  • DOI: 10.1002/qua.560180511

The Bravyi-Kitaev transformation for quantum computation of electronic structure
journal, December 2012

  • Seeley, Jacob T.; Richard, Martin J.; Love, Peter J.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4768229

Quantum Algorithm for Spectral Measurement with a Lower Gate Count
journal, July 2018


Hamiltonian Simulation by Qubitization
journal, July 2019


Efficient Quantum Algorithms for Simulating Sparse Hamiltonians
journal, December 2006

  • Berry, Dominic W.; Ahokas, Graeme; Cleve, Richard
  • Communications in Mathematical Physics, Vol. 270, Issue 2
  • DOI: 10.1007/s00220-006-0150-x

A variational eigenvalue solver on a photonic quantum processor
journal, July 2014

  • Peruzzo, Alberto; McClean, Jarrod; Shadbolt, Peter
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5213

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
journal, July 2001

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 115, Issue 2
  • DOI: 10.1063/1.1378323

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
journal, July 2019

  • Bauman, Nicholas P.; Bylaska, Eric J.; Krishnamoorthy, Sriram
  • The Journal of Chemical Physics, Vol. 151, Issue 1
  • DOI: 10.1063/1.5094643

The implementation of the multireference coupled‐cluster method based on the single‐reference formalism
journal, March 1992

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 96, Issue 5
  • DOI: 10.1063/1.461878

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

  • Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
  • The Journal of Chemical Physics, Vol. 96, Issue 2
  • DOI: 10.1063/1.462209

Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001

  • Angeli, C.; Cimiraglia, R.; Evangelisti, S.
  • The Journal of Chemical Physics, Vol. 114, Issue 23
  • DOI: 10.1063/1.1361246

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

  • Werner, Hans‐Joachim; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 89, Issue 9
  • DOI: 10.1063/1.455556

Exponentially more precise quantum simulation of fermions in second quantization
journal, March 2016


Diradical Character View of Singlet Fission
journal, December 2011

  • Minami, Takuya; Nakano, Masayoshi
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 2
  • DOI: 10.1021/jz2015346

Active-space coupled-cluster methods
journal, November 2010


The Density Matrix Renormalization Group in Quantum Chemistry
journal, May 2011


Multireference coupled cluster theory in Fock space: with an application tos-tetrazine
journal, January 1991

  • Rittby, C. M. L.; Bartlett, R. J.
  • Theoretica Chimica Acta, Vol. 80, Issue 6
  • DOI: 10.1007/bf01119666

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
journal, October 2018

  • Romero, Jonathan; Babbush, Ryan; McClean, Jarrod R.
  • Quantum Science and Technology, Vol. 4, Issue 1
  • DOI: 10.1088/2058-9565/aad3e4

Properties of coupled-cluster equations originating in excitation sub-algebras
journal, March 2018

  • Kowalski, Karol
  • The Journal of Chemical Physics, Vol. 148, Issue 9
  • DOI: 10.1063/1.5010693

A coupled-cluster method for quasidegenerate states
journal, December 1988

  • Meissner, L.; Jankowski, K.; Wasilewski, J.
  • International Journal of Quantum Chemistry, Vol. 34, Issue 6
  • DOI: 10.1002/qua.560340607

Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections
journal, October 2008

  • Musial, Monika; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 129, Issue 13
  • DOI: 10.1063/1.2982788

Simulated Quantum Computation of Molecular Energies
journal, September 2005


State-specific multireference coupled-cluster theory: State-specific multireference coupled-cluster theory
journal, October 2012

  • Köhn, Andreas; Hanauer, Matthias; Mück, Leonie Anna
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2
  • DOI: 10.1002/wcms.1120

Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011

  • Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2001417

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009

  • Booth, George H.; Thom, Alex J. W.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 131, Issue 5
  • DOI: 10.1063/1.3193710

Multireference coupled‐cluster method using a single‐reference formalism
journal, January 1991

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 94, Issue 2
  • DOI: 10.1063/1.460031

Higher-order equation-of-motion coupled-cluster methods
journal, January 2004

  • Hirata, So
  • The Journal of Chemical Physics, Vol. 121, Issue 1
  • DOI: 10.1063/1.1753556

Correlation problem in open-shell atoms and molecules: A non-perturbative linked cluster formulation
journal, December 1975

  • Mukherjee, Debashis; Moitra, Raj Kumar; Mukhopadhyay, Atri
  • Molecular Physics, Vol. 30, Issue 6
  • DOI: 10.1080/00268977500103351

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998


Optimum phase-shift estimation and the quantum description of the phase difference
journal, November 1996


Note: Excited state studies of ozone using state-specific multireference coupled cluster methods
journal, December 2012

  • Bhaskaran-Nair, Kiran; Kowalski, Karol
  • The Journal of Chemical Physics, Vol. 137, Issue 21
  • DOI: 10.1063/1.4769775

The theory of variational hybrid quantum-classical algorithms
journal, February 2016


Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
journal, March 2019

  • Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun
  • The Journal of Chemical Physics, Vol. 150, Issue 11
  • DOI: 10.1063/1.5090346

Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer
journal, April 2018

  • Setia, Kanav; Whitfield, James D.
  • The Journal of Chemical Physics, Vol. 148, Issue 16
  • DOI: 10.1063/1.5019371

The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal, December 1989


Elucidating reaction mechanisms on quantum computers
journal, July 2017

  • Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 29
  • DOI: 10.1073/pnas.1619152114

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
journal, January 2010

  • Cleland, Deidre; Booth, George H.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 132, Issue 4
  • DOI: 10.1063/1.3302277

Variational Quantum Computation of Excited States
journal, July 2019


Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
journal, May 2011

  • Hanauer, Matthias; Köhn, Andreas
  • The Journal of Chemical Physics, Vol. 134, Issue 20
  • DOI: 10.1063/1.3592786

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
journal, July 2007

  • Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 127, Issue 2
  • DOI: 10.1063/1.2743014

Improved techniques for preparing eigenstates of fermionic Hamiltonians
journal, May 2018

  • Berry, Dominic W.; Kieferová, Mária; Scherer, Artur
  • npj Quantum Information, Vol. 4, Issue 1
  • DOI: 10.1038/s41534-018-0071-5

Second-order perturbation theory with a CASSCF reference function
journal, July 1990

  • Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
  • The Journal of Physical Chemistry, Vol. 94, Issue 14
  • DOI: 10.1021/j100377a012

Quantum algorithms revisited
journal, January 1998

  • Cleve, R.; Ekert, A.; Macchiavello, C.
  • Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 454, Issue 1969
  • DOI: 10.1098/rspa.1998.0164

A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism
journal, August 1993

  • Piecuch, Piotr; Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 99, Issue 3
  • DOI: 10.1063/1.466179

Towards quantum chemistry on a quantum computer
journal, January 2010

  • Lanyon, B. P.; Whitfield, J. D.; Gillett, G. G.
  • Nature Chemistry, Vol. 2, Issue 2
  • DOI: 10.1038/nchem.483

Internally contracted multireference coupled-cluster theory in a multistate framework
journal, February 2016

  • Aoto, Yuri Alexandre; Köhn, Andreas
  • The Journal of Chemical Physics, Vol. 144, Issue 7
  • DOI: 10.1063/1.4941604

Fock-space coupled-cluster method in the intermediate Hamiltonian formulation: Model with singles and doubles
journal, June 1998

  • Meissner, Leszek
  • The Journal of Chemical Physics, Vol. 108, Issue 22
  • DOI: 10.1063/1.476377

Quantum Chemistry in the Age of Quantum Computing
journal, August 2019


An adaptive variational algorithm for exact molecular simulations on a quantum computer
journal, July 2019