Results 31 to 40 of about 134,957 (331)

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
doaj   +1 more source

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

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, Laura Gagliardi, Donald G. Truhlar   +2 more
doaj   +1 more source

On bipartite Rokhsar-Kivelson points and Cantor deconfinement [PDF]

, 2004
Quantum dimer models on bipartite lattices exhibit Rokhsar-Kivelson (RK) points with exactly known critical ground states and deconfined spinons. We examine generic, weak, perturbations around these points.
A. Vishwanath, C. L. Henley, David A. Huse, E. Fradkin, E. Fradkin, E. Fradkin, Eduardo Fradkin, P. Chaikin, R. Moessner, R. Moessner, S. Aubry, S. L. Sondhi, V. Oganesyan, W. Thurston   +13 more
core   +1 more source

Metal–Metal Bond in the Light of Pauling’s Rules

Molecules, 2021
About 70 years ago, in the framework of his theory of chemical bonding, Pauling proposed an empirical correlation between the bond valences (or effective bond orders (BOs)) and the bond lengths.
Elena Levi, Doron Aurbach, Carlo Gatti
doaj   +1 more source

Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations

Science and Technology of Advanced Materials, 2018
Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate ...
Ikuya Yamada, Akihiko Takamatsu, Hidekazu Ikeno   +2 more
doaj   +1 more source

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Geochemical Transactions, 2017
Background Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [α-Fe(OOH)].
Ying Chen, Eric J. Bylaska, John H. Weare   +2 more
doaj   +1 more source

In Silico Studies on Selected Neutral Molecules, CGa₂Ge₂, CAlGaGe₂, and CSiGa₂Ge Containing Planar Tetracoordinate Carbon

Atoms, 2021
Density functional theory (DFT) was used to study the structure, stability, and bonding in some selected neutral pentaatomic systems, viz., CGa2Ge2, CAlGaGe2, and CSiGa2Ge containing planar tetracoordinate carbon.
Prasenjit Das, Pratim Kumar Chattaraj
doaj   +1 more source

The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations

, 2014
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where the chemical ...
Sorella, Sandro, Zen, Andrea
core   +1 more source

A Density Functional Valence Bond Study on the Excited States

Molecules
The accurate description of excited states is crucial for the development of electronic structure theory. In addition to determining excitation energies, strong state interactions arise when electronic states with the same symmetry are degenerate or ...
Xun Wu, Peikun Zheng, Tingzhen Chen, Chen Zhou, Peifeng Su, Wei Wu   +5 more
doaj   +1 more source

Experimental realization of plaquette resonating valence bond states with ultracold atoms in optical superlattices

, 2012
The concept of valence bond resonance plays a fundamental role in the theory of the chemical bond and is believed to lie at the heart of many-body quantum physical phenomena.
B. Paredes, B. Paredes, I. Bloch, M. Aidelsburger, M. Atala, S. Nascimbène, S. Trotzky, Y.-A. Chen   +7 more
core   +2 more sources