The Hamiltonian of the V15_{15} Spin System from first-principles Density-Functional Calculations

We report first-principles all-electron density-functional based studies of the electronic structure, magnetic ordering and anisotropy for the V$_{15}$ molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin $S$=1/2 ground state and low-lying $S$=3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.Comment: 4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001 (previous version was an older version of the paper

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200

Electric control of spin states in frustrated triangular molecular magnets

Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground state. The spin-electric coupling in these molecular magnets leads to an efficient and fast method of manipulating spin states, making them an exciting candidate for quantum information processing. The efficiency of the spin-electric coupling depends on the electric dipole coupling between the chiral ground states of these molecules. In this paper, we report on first-principles calculations of spin-electric coupling in $\{V_3\}$ triangular magnetic molecule. We have explicitly calculated the spin-induced charge redistribution within the magnetic centers that is responsible for the spin-electric coupling. Furthermore, we have generalized the method of calculating the strength of the spin-electric coupling to calculate any triangular spin 1/2 molecule with $C_3$ symmetry and have applied it to calculate the coupling strength in $\{V_{15}\}$ molecular magnets

Effect of local Coulomb interactions on the electronic structure and exchange interactions in Mn12 magnetic molecules

We have studied the effect of local Coulomb interactions on the electronic structure of the molecular magnet Mn12-acetate within the LDA+U approach. The account of the on-site repulsion results in a finite energy gap and an integer value of the molecule's magnetic moment, both quantities being in a good agreement with the experimental results. The resulting magnetic moments and charge states of non-equivalent manganese ions agree very well with experiments. The calculated values of the intramolecular exchange parameters depend on the molecule's spin configuration, differing by 25-30% between the ferrimagnetic ground state and the completely ferromagnetic configurations. The values of the ground-state exchange coupling parameters are in reasonable agreement with the recent data on the magnetization jumps in megagauss magnetic fields. Simple estimates show that the obtained exchange parameters can be applied, at least qualitatively, to the description of the spin excitations in Mn12-acetate.Comment: RevTeX, LaTeX2e, 4 EPS figure

The Puzzle of Sibling Attachment Non-Concordance: Implications of Categorical versus Continuous Approaches to Attachment

PURPOSE OF THE CURRENT STUDY: To determine whether characterizing the quality of attachment as a continuous measure impacts the extent to which siblings’ attachment relationships are judged concordant. To investigate whether continuous measures of attachment provide additional information regarding the similarity of more specific aspects of siblings attachment relationships

Yield and Forage Value of a Dual-Purpose \u3ci\u3ebmr-12\u3c/i\u3e Sorghum Hybrid

Grain sorghum [Sorghum bicolor (L.) Moench] is an important crop for rainfed production systems with 2.7 million ha grown in the United States in 2013. The brown-midrib (bmr) mutations, especially bmr-12, have resulted in low stover lignin and high fiber digestibility without reducing grain yield in some sorghum lines. However, the effect of the bmr trait on beef cattle (Bos taurus) performance when grazing crop residue is unknown. Our objectives were to validate previous small-plot results reporting no grain yield difference between near-isogenic bmr-12 (BMR) and wild-type control (CON) A Wheatland × R Tx430 sorghum hybrids in a field-scale experiment and to determine if BMR stover enhances beef production in a grazing experiment. Four replicated paddocks (2.3 ha) were planted in 2006 and 2008 near Mead, NE. Crossbred yearling steers (240 ± 17 kg hd-1) grazed (2.6 steers ha-1) paddocks following grain harvest for 72 d in 2006 and 61 d in 2008. Forage was sampled 4, 30, and 60 d after grazing began. Grain yield of BMR was 6% less (P = 0.01) than CON with no difference in stover neutral detergent fiber (NDF) content, but BMR stover had higher in vitro NDF digestibility (IVNDFD) (31%; P \u3c 0.0001), steer average daily gain (ADG; 0.18 kg hd-1 d-1; P = 0.001), and body weight (BW) gain (29 kg ha-1; P = 0.002), resulting in an estimated increase in net return of $133.84 ha-1 due to BMR. Results suggest that the A Wheatland × R Tx430 bmr-12 hybrid is an effective dual-purpose sorghum crop for both grain and beef production

Variational Hilbert space truncation approach to quantum Heisenberg antiferromagnets on frustrated clusters

We study the spin-$\frac{1}{2}$ Heisenberg antiferromagnet on a series of finite-size clusters with features inspired by the fullerenes. Frustration due to the presence of pentagonal rings makes such structures challenging in the context of quantum Monte-Carlo methods. We use an exact diagonalization approach combined with a truncation method in which only the most important basis states of the Hilbert space are retained. We describe an efficient variational method for finding an optimal truncation of a given size which minimizes the error in the ground state energy. Ground state energies and spin-spin correlations are obtained for clusters with up to thirty-two sites without the need to restrict the symmetry of the structures. The results are compared to full-space calculations and to unfrustrated structures based on the honeycomb lattice.Comment: 22 pages and 12 Postscript figure