scholarly journals Fock-Space Embedding Theory: Application to Strongly Correlated Topological Phases

2021 ◽  
Vol 127 (11) ◽  
Author(s):  
Ryan Requist ◽  
E. K. U. Gross
Keyword(s):  
Fock Space ◽  
Topological Phases ◽  
Strongly Correlated ◽  
Embedding Theory ◽  
Theory Application

scholarly journals Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

2019 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Spin State ◽  
Computational Cost ◽  
Field Method ◽  
Basis Set ◽  
Strongly Correlated ◽  
Active Space ◽  
Embedding Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

<p>Quantitatively accurate calculations for spin state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. In this work, LASSCF is applied to predict spin state energetics in mono- and di-iron systems and we show that the model offers an accuracy equivalent to CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.<br></p>

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 First-principles studies of strongly correlated states in defect spin qubits in diamond

2020 ◽  
Vol 22 (44) ◽  
pp. 25522-25527
Author(s):  
He Ma ◽  
Nan Sheng ◽  
Marco Govoni ◽  
Giulia Galli
Keyword(s):  
First Principles ◽  
Strongly Correlated ◽  
First Principles Calculations ◽  
Spin Qubits ◽  
Embedding Theory

Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond.

scholarly journals Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

2019 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Spin State ◽  
Computational Cost ◽  
Field Method ◽  
Basis Set ◽  
Strongly Correlated ◽  
Active Space ◽  
Embedding Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

<p>Quantitatively accurate calculations for spin state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. In this work, LASSCF is applied to predict spin state energetics in mono- and di-iron systems and we show that the model offers an accuracy equivalent to CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.<br></p>

The Concurrent Validity of the Minnesota Child Development Inventory as a Measure of Young Children's Language Development

1989 ◽  
Vol 54 (1) ◽  
pp. 101-105 ◽  
Author(s):  
J. Bruce Tomblin ◽  
Cynthia M. Shonrock ◽  
James C. Hardy
Keyword(s):  
Child Development ◽  
Language Development ◽  
Expressive Language ◽  
Strong Predictor ◽  
Receptive Language ◽  
Strongly Correlated ◽  
Language Measure ◽  
The Mean ◽  
Child Development Inventory ◽  
Mean Length Of Utterance

The extent to which the Minnesota Child Development Inventory (MCDI), could be used to estimate levels of language development in 2-year-old children was examined. Fifty-seven children between 23 and 28 months were given the Sequenced Inventory of Communication Development (SICD), and at the same time a parent completed the MCDI. In addition the mean length of utterance (MLU) was obtained for each child from a spontaneous speech sample. The MCDI Expressive Language scale was found to be a strong predictor of both the SICD Expressive scale and MLU. The MCDI Comprehension-Conceptual scale, presumably a receptive language measure, was moderately correlated with the SICD Receptive scale; however, it was also strongly correlated with the expressive measures. These results demonstrated that the Expressive Language scale of the MCDI was a valid predictor of expressive language for 2-year-old children. The MCDI Comprehension-Conceptual scale appeared to assess both receptive and expressive language, thus complicating its interpretation.

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