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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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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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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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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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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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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 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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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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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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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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Experimental and Theoretical Approaches to Actinide Chemistry

1, 2018

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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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Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10216-10222

2016

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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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Reliable modeling of the electronic spectra of realistic uranium complexes

The Journal of chemical physics, 2013-07, Vol.139 (3), p.034301-034301

2013

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Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12256-12267

2013

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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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Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations

Inorganic chemistry, 2012-03, Vol.51 (5), p.3016-3024

2012

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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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Developing a Computational Chemistry Framework for the Exascale Era

Computing in science & engineering, 2019-03, Vol.21 (2), p.48-58

2019

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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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On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

Frontiers in chemistry, 2020-12, Vol.8, p.581058-581058

2020

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Importance of Counteranions on the Hydration Structure of the Curium Ion

The journal of physical chemistry letters, 2013-07, Vol.4 (13), p.2166-2170

2013

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

PluginPlay: Enabling exascale scientific software one module at a time

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

Quantum Algorithm for High Energy Physics Simulations

Prediction of atomization energy using graph kernel and active learning

Simulating dirty bosons on a quantum computer

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

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

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

Exploring finite temperature properties of materials with quantum computers

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

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

Experimental and Theoretical Approaches to Actinide Chemistry

Indirect Dynamics in a Highly Exoergic Substitution Reaction

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions

Mitigating Depolarizing Noise on Quantum Computers with Noise-Estimation Circuits

Reliable modeling of the electronic spectra of realistic uranium complexes

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

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

Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations

Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion

Developing a Computational Chemistry Framework for the Exascale Era

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

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

Importance of Counteranions on the Hydration Structure of the Curium Ion

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