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Physical Chemistry

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Theoretical and Computational Chemistry

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Bhavnesh Jangid

4 results in Authors: Bhavnesh Jangid

Theoretical and Computational Chemistry

Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces

Daniel King, Bhavnesh Jangid, Matthew Hermes, Laura Gagliardi

Version 1 posted 30 August 2024

483

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Theoretical and Computational Chemistry

An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark

Amrita Manna, Bhavnesh Jangid, Rakesh Pant, Achintya Kumar Dutta

Version 2 posted 24 April 2024

267

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Theoretical and Computational Chemistry

Core Binding Energy Calculations: A Scalable Approach with Quantum Embedding based EOM-CC Method

Bhavnesh Jangid, Matthew R. Hermes, Laura Gagliardi

Version 1 posted 01 April 2024

225

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Theoretical and Computational Chemistry

Localized Active Space State Interaction Singles

Matthew Hermes, Jangid Bhavnesh, Valay Agarawal, Laura Gagliardi

Version 1 posted 11 March 2025

116

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