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An adaptive variational algorithm for exact molecular simulations on a quantum computer

Nature communications, 2019-07, Vol.10 (1), p.3007-9, Article 3007

2019

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Selected Configuration Interaction in a Basis of Cluster State Tensor Products

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6098-6113

2020

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Is the Trotterized UCCSD Ansatz Chemically Well-Defined?

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.1-6

2020

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Revealing the Contest between Triplet–Triplet Exchange and Triplet–Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission

The journal of physical chemistry letters, 2021-11, Vol.12 (43), p.10505-10514

2021

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Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n‑Body Tucker Approximation

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4818-4828

Mayhall, Nicholas J

2017

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Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required

The journal of physical chemistry letters, 2015-05, Vol.6 (10), p.1982-1988

2015

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Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm

npj quantum information, 2020-01, Vol.6 (1), Article 10

2020

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Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2669-2675

2012

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From Model Hamiltonians to ab Initio Hamiltonians and Back Again: Using Single Excitation Quantum Chemistry Methods To Find Multiexciton States in Singlet Fission Materials

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4263-4273

Mayhall, Nicholas J

2016

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Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134111-134111

2014

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Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation

The Journal of chemical physics, 2014-07, Vol.141 (4), p.044112-044112

2014

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Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus

npj quantum information, 2023-03, Vol.9 (1), p.19-8, Article 19

2023

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Gate-free state preparation for fast variational quantum eigensolver simulations

npj quantum information, 2021-10, Vol.7 (1), p.1-11, Article 155

2021

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Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.1053-1064

2019

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Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-10

2024

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Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6085-6096

2019

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Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference

The Journal of chemical physics, 2021-08, Vol.155 (5), p.054101-054101

2021

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Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

Journal of chemical theory and computation, 2011-05, Vol.7 (5), p.1336-1343

2011

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Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions

Journal of chemical theory and computation, 2022-08, Vol.18 (8), p.4856-4864

2022

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ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking

Journal of chemical theory and computation, 2022-10, Vol.18 (10), p.6052-6064

2022

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Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules

Journal of chemical theory and computation, 2021-05, Vol.17 (5), p.2906-2916

2021

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Author Correction: Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus

npj quantum information, 2023-03, Vol.9 (1), p.24-1, Article 24

2023

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Simple Rule To Predict Boundedness of Multiexciton States in Covalently Linked Singlet-Fission Dimers

The journal of physical chemistry letters, 2017-11, Vol.8 (22), p.5472-5478

2017

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Generalization of the Tensor Product Selected CI Method for Molecular Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (39), p.8179-8193

2023

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Tribute to Krishnan Raghavachari

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-04, Vol.128 (13), p.2523-2525

2024

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An adaptive variational algorithm for exact molecular simulations on a quantum computer

Selected Configuration Interaction in a Basis of Cluster State Tensor Products

Is the Trotterized UCCSD Ansatz Chemically Well-Defined?

Revealing the Contest between Triplet–Triplet Exchange and Triplet–Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission

Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n‑Body Tucker Approximation

Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required

Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

From Model Hamiltonians to ab Initio Hamiltonians and Back Again: Using Single Excitation Quantum Chemistry Methods To Find Multiexciton States in Singlet Fission Materials

Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required

Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation

Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus

Gate-free state preparation for fast variational quantum eigensolver simulations

Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories

Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems

Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization

Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions

ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking

Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules

Author Correction: Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus

Simple Rule To Predict Boundedness of Multiexciton States in Covalently Linked Singlet-Fission Dimers

Generalization of the Tensor Product Selected CI Method for Molecular Excited States

Tribute to Krishnan Raghavachari

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