scholarly journals Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives

2019 ◽  
Vol 15 (2) ◽  
pp. 938-948 ◽  
Author(s):  
Dimitrios A. Pantazis
Keyword(s):  
Density Functional Theory ◽  
Renormalization Group ◽  
Density Matrix ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Broken Symmetry ◽  
Density Matrix Renormalization Group ◽  
Functional Theory ◽  
Density Matrix Renormalization

scholarly journals Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

2019 ◽  
Vol 10 (6) ◽  
pp. 1716-1723 ◽  
Author(s):  
Prachi Sharma ◽  
Varinia Bernales ◽  
Stefan Knecht ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Renormalization Group ◽  
Density Matrix ◽  
Density Functional ◽  
Density Matrix Renormalization Group ◽  
Powerful Method ◽  
Functional Theory ◽  
Density Matrix Renormalization ◽  
Group Pair ◽  
Pair Density ◽  
Static Correlation

The density matrix renormalization group (DMRG) is a powerful method to treat static correlation.

MAGNETIC COUPLING CONSTANTS AND SPIN DENSITY DISTRIBUTIONS FOR CYANO-BRIDGED Gd(III)-Fe(III) AND Gd(III)-Cr(III) COMPOUNDS: BROKEN-SYMMETRY AND DENSITY FUNCTIONAL THEORY CALCULATIONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2538-2543 ◽  
Author(s):  
YI QUAN ZHANG ◽  
CHENG LIN LUO ◽  
ZHI YU
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Spin Polarization ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Broken Symmetry ◽  
Functional Theory ◽  
Density Distributions

Magnetic coupling constants J for the complete structures of [ Gd(capro) 2( H 2 O )4 Cr(CN) 6]• H 2 O (capro represents caprolactam) (a) and trans-[ Fe(CN) 4(μ- CN )2 Gd ( H 2 O )4 (bpy) ]•4 H 2 O •1.5 bpy (b) have been calculated using hybrid density functional theory (DFT) B3LYP combined with a modified broken symmetry approach (BS). The calculated J value of -0.24 cm-1 for a is very close to the experimental -0.33 cm-1. They both show the antiferromagnetic interaction between Gd(III) and Cr(III) . For b, although the sign of the calculated J value of 4.24 cm-1 is different from that of the experimental -0.38 cm-1, the two values both show the weak magnetic coupling interaction between Gd(III) and Fe(III) . The spin density distributions are discussed on the basis of Mulliken population analysis. For complexes a and b, both transition metal ( Fe(III) or Cr(III) ) and rare earth Gd(III) display a spin polarization effect on the surrounding atoms, where a counteraction of the opposite polarization effects leads to a low spin density on the bridging ligand C1N1 . For the compounds Gd(III) - Cr(III) (a) and Gd(III) - Fe(III) (b) in the HS states, Cr(III) has stronger spin polarization influence on the bridging atoms than Fe(III) even causing the positive spin population on the bridging atom N1 .

scholarly journals Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment

2015 ◽  
Vol 142 (4) ◽  
pp. 044111 ◽  
Author(s):  
Thomas Dresselhaus ◽  
Johannes Neugebauer ◽  
Stefan Knecht ◽  
Sebastian Keller ◽  
Yingjin Ma ◽  
...  
Keyword(s):  
Renormalization Group ◽  
Density Matrix ◽  
Density Functional ◽  
Density Matrix Renormalization Group ◽  
Density Matrix Renormalization ◽  
Self Consistent
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