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6 results in Keywords: Quantum Embedding

Theoretical and Computational Chemistry

Working Paper

Polarizable Density Embedding for Large Biomolecular Systems

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Version 2 posted 22 July 2020

739

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Theoretical and Computational Chemistry

Working Paper

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

639

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Theoretical and Computational Chemistry

Working Paper

Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Daniel Graham, Xuelan Wen, Dhabih V. Chulhai, Jason Goodpaster

Version 1 posted 26 July 2021

281

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Physical Chemistry

Working Paper

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Abhishek Mitra, Hung Pham, Riddhish Pandharkar, Matthew Hermes, Laura Gagliardi

Version 1 posted 04 October 2021

492

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Theoretical and Computational Chemistry

Working Paper

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001)Surface

Abhishek Mitra, Matthew Hermes, Minsik Cho, Valay Agarwal, Laura Gagliardi

Version 1 posted 21 June 2022

268

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Materials Chemistry

Working Paper

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

Abhishek Mitra, Matthew Hermes, Laura Gagliardi

Version 2 posted 13 March 2023

337

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6 results in Quantum Embedding in Keywords: Quantum Embedding

Polarizable Density Embedding for Large Biomolecular Systems

Frozen-Density Embedding Based Many-Body Expansions

Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001)Surface

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

6 results in Keywords: Quantum Embedding