Results 31 to 40 of about 49,790 (296)

Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices [PDF]

Computational and Theoretical Chemistry, 2017
Domain-averaged Fermi hole analysis is carried out for the ground state of O3 at its equilibrium geometry using a complete-active-space self-consistent field CASSCF(18,14) wavefunction, based on a slightly expanded full-valence active space. This initial analysis is augmented with an examination of the corresponding localized natural orbitals (LNOs ...
Cooper, D.L., Penotti, F.E., Ponec, R. (Robert)   +2 more
openaire   +2 more sources

Charge Ordered RVB States in the Doped Cuprates [PDF]

, 2004
We study charge ordered d-wave resonating valence bond states (dRVB) in the doped cuprates, and estimate the energies of these states in a generalized $t-J $ model by using a renormalized mean field theory.
Fu-Chun Zhang, Huai-Xiang Huang, J. Zaanen, K. McElroy, P. W. Anderson, You-Quan Li   +5 more
core   +2 more sources

The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium

Nuclear Materials and Energy
Using first-principles calculations, we have systematically studied structures and thermodynamic stability of interstitial H as well as the H-vacancy interaction in molybdenum (Mo) and lithium (Li).
Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu   +5 more
doaj   +1 more source

Topological Classification of Gapped Spin Chains :Quantized Berry Phase as a Local Order Parameter [PDF]

, 2008
We characterize several phases of gapped spin systems by local order parameters defined by quantized Berry phases. This characterization is topologically stable against any small perturbation as long as the energy gap remains finite.
A. Auerbach, A. N. Kirillov, F. D. M. Haldane, H. Katsura, I. Affleck, M. Nakamura, T. Fukui, T. Hirano, Y. Hatsugai   +8 more
core   +2 more sources

Hidden Order and Dimerization Transition in $S=2$ Chains

, 1996
We study ground state properties of the $S=2$ quantum antiferromagnetic chain with a bond alternation \[ H = \sum_{j} [ 1 + \delta (-1)^j ] \mbox{\boldmath $S$}_{j} \cdot \mbox{\boldmath $S$}_{j+1} \] by a Quantum Monte Carlo calculation.
Affleck I., Affleck I., Affleck I., Deisz J., den Nijs M., Haldane F. D. M., Haldane F. D. M., Hatano N., Hatsugai Y., Hirsch J. E., Kato Y., Kennedy T., Meshkov S. V., Nishiyama Y., Oshikawa M., Schollwöck U., Suzuki M., Tasaki H., Totsuka K., Yajima M., Yamamoto S., Yamamoto S.   +21 more
core   +1 more source

First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory [PDF]

, 1995
The use of localized Gaussian basis functions for large scale first principles density functional calculations with periodic boundary conditions (PBC) in 2 dimensions and 3 dimensions has been made possible by using a dual space approach. This new method
Chen, Xiaojie, Goddard, William A., III, Hu, Jinsong, Hua, Xinlei, Mintz, Abner, Zinck, Jenna   +5 more
core   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

Prediction study of structural, electronic and optical properties of 4C16H10Br2O2 Bis (m-bromobenzoyl) methane crystals

Biochemistry and Biophysics Reports
By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4C16H10Br2O2 Bis (2-Bromobenzoyl) Methane crystals in Pbnc (N°60) and P21/c (N°14) space ...
R. Boudissa, Z. Zerrougui, M.A. Ghebouli, K. Bouferrache, L. Krache, T. Chihi, B. Ghebouli, Mohamed A. Habila, M. Fatmi, Mika Sillanpää   +9 more
doaj   +1 more source

Entanglement and SU(n) symmetry in one-dimensional valence bond solid states

, 2011
Here we evaluate the many-body entanglement properties of a generalized SU(n) valence bond solid state on a chain. Our results follow from a derivation of the transfer matrix of the system which, in combination with symmetry properties, allows for a new,
Hong-Hao Tu, J. I. Latorre, Román Orús
core   +1 more source

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional [PDF]

, 2017
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and
Bansil, A., Barbiellini, B., Buda, I. G., Lane, C., Ruzsinszky, A., Sun, J.   +5 more
core   +2 more sources