Using SCF metadynamics to extend density matrix embedding theory to excited states

2019 ◽  
Vol 151 (3) ◽  
pp. 034112 ◽  
Author(s):  
Henry K. Tran ◽  
Troy Van Voorhis ◽  
Alex J. W. Thom
Keyword(s):  
Density Matrix ◽  
Excited States ◽  
Embedding Theory ◽  
Matrix Embedding

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

2021 ◽  
pp. 11688-11694
Author(s):  
Abhishek Mitra ◽  
Hung Q. Pham ◽  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Laura Gagliardi
Keyword(s):  
Density Matrix ◽  
Excited States ◽  
Point Defects ◽  
Embedding Theory ◽  
Matrix Embedding

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

2021 ◽  
Author(s):  
Abhishek Mitra ◽  
Hung Pham ◽  
Riddhish Pandharkar ◽  
Matthew Hermes ◽  
Laura Gagliardi
Keyword(s):  
Density Matrix ◽  
Excited States ◽  
Open Shell ◽  
Electronic Excitations ◽  
Complete Active Space ◽  
Hartree Fock ◽  
Embedding Theory ◽  
Consistent Field ◽  
Matrix Embedding ◽  
Self Consistent Field

Accurate and affordable methods to characterize the electronic structure of solids are important for targeted materials design. Embedding-based methods provide an appealing balance in the trade-off between cost and accuracy - particularly when studying localized phenomena. Here, we use the density matrix embedding theory (DMET) algorithm to study the electronic excitations in solid-state defects with a restricted open-shell Hartree--Fock (ROHF) bath and multireference impurity solvers, specifically, complete active space self-consistent field (CASSCF) and n-electron valence state second-order perturbation theory (NEVPT2). We apply the method to investigate an oxygen vacancy (OV) on a MgO(100) surface and find absolute deviations within 0.05 eV between DMET using the CASSCF/NEVPT2 solver, denoted as CAS-DMET/NEVPT2-DMET, and the non-embedded CASSCF/NEVPT2 approach. Next, we establish the practicality of DMET by extending it to larger supercells for the OV defect and a neutral silicon-vacancy in diamond where the use of non-embedded CASSCF/NEVPT2 is extremely expensive.

scholarly journals Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

2019 ◽  
Vol 151 (6) ◽  
pp. 064108 ◽  
Author(s):  
Xiaojie Wu ◽  
Zhi-Hao Cui ◽  
Yu Tong ◽  
Michael Lindsey ◽  
Garnet Kin-Lic Chan ◽  
...  
Keyword(s):  
Density Matrix ◽  
Hubbard Model ◽  
Two Dimensional ◽  
Embedding Theory ◽  
Matrix Embedding

scholarly journals Finite-temperature density matrix embedding theory

2020 ◽  
Vol 101 (7) ◽  
Author(s):  
Chong Sun ◽  
Ushnish Ray ◽  
Zhi-Hao Cui ◽  
Miles Stoudenmire ◽  
Michel Ferrero ◽  
...  
Keyword(s):  
Density Matrix ◽  
Finite Temperature ◽  
Embedding Theory ◽  
Matrix Embedding

scholarly journals Block product density matrix embedding theory for strongly correlated spin systems

2017 ◽  
Vol 95 (19) ◽  
Author(s):  
Klaas Gunst ◽  
Sebastian Wouters ◽  
Stijn De Baerdemacker ◽  
Dimitri Van Neck
Keyword(s):  
Density Matrix ◽  
Spin Systems ◽  
Strongly Correlated ◽  
Product Density ◽  
Embedding Theory ◽  
Matrix Embedding ◽  
Block Product

scholarly journals Five Years of Density Matrix Embedding Theory

Fragmentation ◽  
2017 ◽  
pp. 227-243 ◽  
Author(s):  
Sebastian Wouters ◽  
Carlos A. Jiménez-Hoyos ◽  
Garnet K.L. Chan
Keyword(s):  
Density Matrix ◽  
Embedding Theory ◽  
Matrix Embedding
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