scholarly journals Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

2008 ◽  
Vol 112 (12) ◽  
pp. 2702-2712 ◽  
Author(s):  
Tobias Benighaus ◽  
Robert A. DiStasio ◽  
Rohini C. Lochan ◽  
Jeng-Da Chai ◽  
Martin Head-Gordon
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Range Correlation ◽  
Hybrid Density Functional

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids

2007 ◽  
Vol 127 (5) ◽  
pp. 054101 ◽  
Author(s):  
Iann C. Gerber ◽  
János G. Ángyán ◽  
Martijn Marsman ◽  
Georg Kresse
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Hartree Fock ◽  
Hybrid Density Functional

scholarly journals Quasi-1D XY antiferromagnet Sr2Ni(SeO3)2Cl2 at Sakai-Takahashi phase diagram

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
E. S. Kozlyakova ◽  
A. V. Moskin ◽  
P. S. Berdonosov ◽  
V. V. Gapontsev ◽  
S. V. Streltsov ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Long Range ◽  
Density Functional ◽  
Uniaxial Anisotropy ◽  
Exchange Interactions ◽  
Spin Liquid ◽  
Functional Theory ◽  
One Dimensional ◽  
Ordered Phases ◽  
Experimental Findings

AbstractUniform quasi-one-dimensional integer spin compounds are of interest as a potential realization of the Haldane conjecture of a gapped spin liquid. This phase, however, has to compete with magnetic anisotropy and long-range ordered phases, the implementation of which depends on the ratio of interchain J′ and intrachain J exchange interactions and both uniaxial D and rhombic E single-ion anisotropies. Strontium nickel selenite chloride, Sr2Ni(SeO3)2Cl2, is a spin-1 chain system which passes through a correlations regime at Tmax ~ 12 K to long-range order at TN = 6 K. Under external magnetic field it experiences the sequence of spin-flop at Bc1 = 9.0 T and spin-flip transitions Bc2 = 23.7 T prior to full saturation at Bsat = 31.0 T. Density functional theory provides values of the main exchange interactions and uniaxial anisotropy which corroborate the experimental findings. The values of J′/J = 0.083 and D/J = 0.357 place this compound into a hitherto unoccupied sector of the Sakai-Takahashi phase diagram.

Long-range correlation properties of coding and noncoding DNA sequences: GenBank analysis

1995 ◽  
Vol 51 (5) ◽  
pp. 5084-5091 ◽  
Author(s):  
S. V. Buldyrev ◽  
A. L. Goldberger ◽  
S. Havlin ◽  
R. N. Mantegna ◽  
M. E. Matsa ◽  
...  
Keyword(s):  
Long Range ◽  
Dna Sequences ◽  
Noncoding Dna ◽  
Range Correlation ◽  
Correlation Properties
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