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Theoretical and Computational Chemistry

Working Paper

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

Mario Motta, Kevin J. Sung, K. Birgitta Whaley, Martin Head-Gordon, James Shee

Version 1 posted 17 April 2023

585

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Yongbin Kim, Anna Krylov

Version 1 posted 17 April 2023

554

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Physical Chemistry

Working Paper

Femtosecond core-level spectroscopy reveals signatures of transient excited states in the photodissociation of Fe(CO)5

Jan Tross, Juan Arias-Martinez, Kevin Carter-Fenk, Neil Cole-Filipiak, Paul Schrader, Laura McCaslin, Martin Head-Gordon, Krupa Ramasesha

Version 2 posted 01 December 2023

504

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Materials Science

Working Paper

Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals

Laura McCaslin, Ali Abou Taka, Joseph E. Reynolds III, Neil C. Cole-Filipiak, Mohana Shivanna, Christine J. Yu, Patrick Feng, Mark D. Allendorf, Krupa Ramasesha, Vitalie Stavila

Version 1 posted 31 July 2023

204

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Inorganic Chemistry

Working Paper

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

Justin K. Kirkland, Shahriar N. Khan, Bryan Casale, Evangelos Miliordos, Konstantinos Vogiatzis

Version 1 posted 22 August 2018

734

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Theoretical and Computational Chemistry

Working Paper

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Diptarka Hait, Martin Head-Gordon

Version 2 posted 13 July 2018

999

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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Anthony Dutoi, Yuhong Liu

Version 2 posted 28 August 2017

1,151

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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part I, General Formalism

Yuhong Liu, Anthony Dutoi

Version 2 posted 28 August 2017

1,143

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Pit Steinbach, Christoph Bannwarth

Version 1 posted 14 December 2023

137

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Theoretical and Computational Chemistry

Working Paper

Deep Learning for Molecular Orbitals

Daniel King, Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Laura Gagliardi

Version 1 posted 30 April 2024

202

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10 results in electronic structure theory in Keywords: electronic structure theory

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Femtosecond core-level spectroscopy reveals signatures of transient excited states in the photodissociation of Fe(CO)5

Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Excitonic Coupled-cluster Theory: Part I, General Formalism

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Deep Learning for Molecular Orbitals

10 results in Keywords: electronic structure theory