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Theoretical and Computational Chemistry

Working Paper

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 13 April 2020

955

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Theoretical and Computational Chemistry

Working Paper

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Fang Liu, Chenru Duan, Heather Kulik

Version 2 posted 27 July 2020

1,136

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Physical Chemistry

Working Paper

Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

Marc Philipp Bahlke, Michaela Schneeberger, Carmen Herrmann

Version 1 posted 29 January 2021

366

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Theoretical and Computational Chemistry

Working Paper

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 02 July 2020

843

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Theoretical and Computational Chemistry

Working Paper

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

joshua wallace hollett, Pierre-Francois Loos

Version 1 posted 28 August 2019

721

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Theoretical and Computational Chemistry

Working Paper

Nonlocal functionals inspired by the strongly interacting limit of DFT: exact constraints and implementation

Stefan Vuckovic, Hilke Bahmann

Version 1 posted 27 April 2023

208

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Theoretical and Computational Chemistry

Working Paper

Efficient machine learning configuration interaction for bond breaking problems

Madhumita Rano, Debashree Ghosh

Version 1 posted 28 July 2022

322

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Theoretical and Computational Chemistry

Review

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

Version 1 posted 04 November 2022

712

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Theoretical and Computational Chemistry

Working Paper

Reinforcement Learning Configuration Interaction

Joshua Goings, Hang Hu, Chao Yang, Xiaosong Li

Version 3 posted 07 July 2021

1,161

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Theoretical and Computational Chemistry

Working Paper

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

Stefan Vuckovic

Version 1 posted 13 February 2019

701

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Refine Search

12 results in Strong Correlation in Keywords: Strong Correlation

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

Nonlocal functionals inspired by the strongly interacting limit of DFT: exact constraints and implementation

Efficient machine learning configuration interaction for bond breaking problems

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Reinforcement Learning Configuration Interaction

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

12 results in Keywords: Strong Correlation