Results 11 to 20 of about 25,046 (159)
A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited
Molecules, 2021 A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave ...
Peikun Zheng +4 more
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Anisotropic deconfined criticality in Dirac spin liquids
Journal of High Energy Physics, 2022 We analyze a Higgs transition from a U(1) Dirac spin liquid to a gapless ℤ2 spin liquid. This ℤ2 spin liquid is of relevance to the spin S = 1/2 square lattice antiferromagnet, where recent numerical studies have given evidence for such a phase existing ...
Henry Shackleton, Subir Sachdev
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A Critical Look at Linus Pauling’s Influence on the Understanding of Chemical Bonding
Molecules, 2021 The influence of Linus Pauling on the understanding of chemical bonding is critically examined. Pauling deserves credit for presenting a connection between the quantum theoretical description of chemical bonding and Gilbert Lewis’s classical bonding ...
Sudip Pan, Gernot Frenking
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Theory of quasi-exact fault-tolerant quantum computing and valence-bond-solid codes
New Journal of Physics, 2022 In this work, we develop the theory of quasi-exact fault-tolerant quantum (QEQ) computation, which uses qubits encoded into quasi-exact quantum error-correction codes (‘quasi codes’).
Dong-Sheng Wang +4 more
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On the Nature of the Bonding in Coinage Metal Halides
Molecules, 2022 This article analyzes the nature of the chemical bond in coinage metal halides using high-level ab initio Valence Bond (VB) theory. It is shown that these bonds display a large Charge-Shift Bonding character, which is traced back to the large Pauli ...
Slađana Đorđević +3 more
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Sodium potassium hydrogen citrate, NaKHC6H5O7
Acta Crystallographica Section E: Crystallographic Communications, 2016 The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional theory techniques.
Alagappa Rammohan, James A. Kaduk
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Crystals, 2022 In this work, Y2.95R0.05MgAl3SiO12 (R = Yb, Y, Dy, Eu, Sm) microwave single-phase dielectric ceramics were successfully prepared via a conventional ceramic sintering technology by doping a series of rare earth elements (Yb, Y, Dy, Eu, Sm) with different ...
Zijun Ye +9 more
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Nano Materials Science, 2020 This article describes a theory unifying the unusual performance of the undercoordinated adatoms, point defects, terrace edges, surfaces, and nanostructures of various shapes.
Changqing Sun
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Molecules, 2021 Transition metal silicides are promising materials for improved electronic devices, and this motivates achieving a better understanding of transition metal bonds to silicon.
Meagan S. Oakley +2 more
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Valence Bonds in Random Quantum Magnets: Theory and Application to YbMgGaO_{4}
Physical Review X, 2018 We analyze the effect of quenched disorder on spin-1/2 quantum magnets in which magnetic frustration promotes the formation of local singlets. Our results include a theory for 2D valence-bond solids subject to weak bond randomness, as well as extensions ...
Itamar Kimchi, Adam Nahum, T. Senthil
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