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Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6317-6326

2018

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Constrained Variational Quantum Eigensolver: Quantum Computer Search Engine in the Fock Space

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.249-255

2019

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Geometric phase effects in dynamics near conical intersections: symmetry breaking and spatial localization

Physical review letters, 2013-11, Vol.111 (22), p.220406-220406, Article 220406

2013

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Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials

Physical review letters, 2015-08, Vol.115 (8), p.083001-083001, Article 083001

2015

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Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods

The journal of physical chemistry letters, 2015-11, Vol.6 (21), p.4200-4203

2015

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Geometric phase effects in low-energy dynamics near conical intersections: a study of the multidimensional linear vibronic coupling model

The Journal of chemical physics, 2013-12, Vol.139 (23), p.234103-234103

2013

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Removal of Basis-Set Artifacts in Kohn–Sham Potentials Recovered from Electron Densities

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.3959-3964

2013

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Iterative Qubit Coupled Cluster Approach with Efficient Screening of Generators

Journal of chemical theory and computation, 2020-02, Vol.16 (2), p.1055-1063

2020

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Revising the measurement process in the variational quantum eigensolver: is it possible to reduce the number of separately measured operators?

Chemical science (Cambridge), 2019-04, Vol.10 (13), p.3746-3755

2019

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Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)]

The Journal of chemical physics, 2016-07, Vol.145 (3), p.037102-037102

2016

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Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.66-78

2021

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Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations

The Journal of chemical physics, 2013-08, Vol.139 (7), p.074112-074112

2013

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Improved method for generating exchange-correlation potentials from electronic wave functions

The Journal of chemical physics, 2017-02, Vol.146 (8), p.084103-084103

2017

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Geometric Phase Effects in Nonadiabatic Dynamics near Conical Intersections

Accounts of chemical research, 2017-07, Vol.50 (7), p.1785-1793

2017

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On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-06, Vol.126 (24), p.3947-3956

2022

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Exact exchange-correlation potentials of singlet two-electron systems

The Journal of chemical physics, 2017-10, Vol.147 (16), p.164117-164117

2017

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Efficient Construction of Involutory Linear Combinations of Anticommuting Pauli Generators for Large-Scale Iterative Qubit Coupled Cluster Calculations

Journal of chemical theory and computation, 2023-03, Vol.19 (6), p.1722-1733

2023

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Relation between fermionic and qubit mean fields in the electronic structure problem

The Journal of chemical physics, 2018-12, Vol.149 (21), p.214105-214105

2018

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Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1375-1382

2015

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Average local ionization energy generalized to correlated wavefunctions

The Journal of chemical physics, 2014-08, Vol.141 (8), p.084107-084107

2014

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Estimating Phosphorescent Emission Energies in Ir III Complexes Using Large-Scale Quantum Computing Simulations

Angewandte Chemie International Edition, 2022-05, Vol.61 (19), p.e202116175

2022

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Accurate and efficient approximation to the optimized effective potential for exchange

Physical review letters, 2013-07, Vol.111 (1), p.013001-013001, Article 013001

2013

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Hierarchy of model Kohn-Sham potentials for orbital-dependent functionals: a practical alternative to the optimized effective potential method

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A535-18A535

2014

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Mixed Quantum-Classical Dynamics Using Collective Electronic Variables: A Better Alternative to Electronic Friction Theories

The journal of physical chemistry letters, 2017-01, Vol.8 (2), p.440-444

2017

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When do we need to account for the geometric phase in excited state dynamics?

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214116-214116

2014

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Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer

Constrained Variational Quantum Eigensolver: Quantum Computer Search Engine in the Fock Space

Geometric phase effects in dynamics near conical intersections: symmetry breaking and spatial localization

Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials

Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods

Geometric phase effects in low-energy dynamics near conical intersections: a study of the multidimensional linear vibronic coupling model

Removal of Basis-Set Artifacts in Kohn–Sham Potentials Recovered from Electron Densities

Iterative Qubit Coupled Cluster Approach with Efficient Screening of Generators

Revising the measurement process in the variational quantum eigensolver: is it possible to reduce the number of separately measured operators?

Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)]

Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion

Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations

Improved method for generating exchange-correlation potentials from electronic wave functions

Geometric Phase Effects in Nonadiabatic Dynamics near Conical Intersections

On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra

Exact exchange-correlation potentials of singlet two-electron systems

Efficient Construction of Involutory Linear Combinations of Anticommuting Pauli Generators for Large-Scale Iterative Qubit Coupled Cluster Calculations

Relation between fermionic and qubit mean fields in the electronic structure problem

Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects

Average local ionization energy generalized to correlated wavefunctions

Estimating Phosphorescent Emission Energies in Ir III Complexes Using Large-Scale Quantum Computing Simulations

Accurate and efficient approximation to the optimized effective potential for exchange

Hierarchy of model Kohn-Sham potentials for orbital-dependent functionals: a practical alternative to the optimized effective potential method

Mixed Quantum-Classical Dynamics Using Collective Electronic Variables: A Better Alternative to Electronic Friction Theories

When do we need to account for the geometric phase in excited state dynamics?

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