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density matrix embedding theory

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5 results in Keywords: density matrix embedding theory

Theoretical and Computational Chemistry

Efficient multi-configurational quantum chemistry approach to single-ion magnets based on density matrix embedding theory

Yuhang Ai, Qiming Sun, Hong Jiang

Version 1 posted 21 September 2022

278

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Physical Chemistry

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

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

238

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Physical Chemistry

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Soumi Haldar, Abhishek Mitra, Matthew R. Hermes, Laura Gagliardi

Version 1 posted 28 February 2023

280

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Theoretical and Computational Chemistry

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

Shreya Verma, Abhishek Mitra, Yu Jin, Soumi Haldar, Christian Vorwerk, Matthew R. Hermes, Giulia Galli, Laura Gagliardi

Version 1 posted 07 July 2023

257

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