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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

The Journal of chemical physics, 2017-11, Vol.147 (18), p.184111-184111

2017

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Quantum Algorithm for High Energy Physics Simulations

Physical review letters, 2021-02, Vol.126 (6), p.062001-062001, Article 062001

2021

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Mitigating Depolarizing Noise on Quantum Computers with Noise-Estimation Circuits

Physical review letters, 2021-12, Vol.127 (27), p.270502-270502, Article 270502

2021

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Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6165-6175

2020

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Quantum simulation of open quantum systems in heavy-ion collisions

Physical review. D, 2021-09, Vol.104 (5), Article L051501

2021

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Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5425-5431

2020

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Prediction of atomization energy using graph kernel and active learning

The Journal of chemical physics, 2019-01, Vol.150 (4), p.044107-044107

2019

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Chelation and stabilization of berkelium in oxidation state +IV

Nature chemistry, 2017-09, Vol.9 (9), p.843-849

2017

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Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states

Physical review. A, 2017-04, Vol.95 (4), Article 042308

2017

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PluginPlay: Enabling exascale scientific software one module at a time

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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Simulating dirty bosons on a quantum computer

New journal of physics, 2024-01, Vol.26 (1), p.13030

2024

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A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

The Journal of chemical physics, 2023-06, Vol.158 (21)

2023

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Stochastic resolution of identity second-order Matsubara Green’s function theory

The Journal of chemical physics, 2019-07, Vol.151 (4), p.044114-044114

2019

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Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller–Plesset Perturbation Theory

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4605-4610

2017

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Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics

Journal of chemical theory and computation, 2023-06, Vol.19 (11), p.3313-3323

2023

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Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

The Journal of chemical physics, 2023-06, Vol.158 (23)

2023

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Exploring finite temperature properties of materials with quantum computers

Scientific reports, 2023-02, Vol.13 (1), p.1986-1986, Article 1986

2023

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Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (40), p.10930-10949

2011

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Computing Free Energies with Fluctuation Relations on Quantum Computers

Physical review letters, 2022-09, Vol.129 (13), p.130603-130603, Article 130603

2022

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The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.687-702

2022

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Simulating quantum materials with digital quantum computers

Quantum science and technology, 2021-10, Vol.6 (4), p.43002

2021

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer physics communications, 2014-03, Vol.185 (3), p.1074-1080

2014

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Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (36), p.7825-7839

2021

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Indirect Dynamics in a Highly Exoergic Substitution Reaction

Journal of the American Chemical Society, 2013-03, Vol.135 (11), p.4250-4259

2013

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A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

Journal of the American Chemical Society, 2007-08, Vol.129 (32), p.9976-9985

2007

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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Quantum Algorithm for High Energy Physics Simulations

Mitigating Depolarizing Noise on Quantum Computers with Noise-Estimation Circuits

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach

Quantum simulation of open quantum systems in heavy-ion collisions

Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion

Prediction of atomization energy using graph kernel and active learning

Chelation and stabilization of berkelium in oxidation state +IV

Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states

PluginPlay: Enabling exascale scientific software one module at a time

Simulating dirty bosons on a quantum computer

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

Stochastic resolution of identity second-order Matsubara Green’s function theory

Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller–Plesset Perturbation Theory

Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

Exploring finite temperature properties of materials with quantum computers

Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark

Computing Free Energies with Fluctuation Relations on Quantum Computers

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Simulating quantum materials with digital quantum computers

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory

Indirect Dynamics in a Highly Exoergic Substitution Reaction

A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

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