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6 results in Keywords: quantum embedding

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

233

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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

456

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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

224

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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

592

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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

678

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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

244

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6 results in quantum embedding in Keywords: quantum embedding

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

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

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

Frozen-Density Embedding Based Many-Body Expansions

Polarizable Density Embedding for Large Biomolecular Systems

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

6 results in Keywords: quantum embedding