Related papers: Theoretical study of lithium clusters by electroni…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
M-eigenvalues of fourth order hierarchically symmetric tensors play a significant role in nonlinear elastic material analysis and quantum entanglement problems. This paper focuses on computing extreme M-eigenvalues for such tensors. To…
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
The evolution of electromagnetic (EM) solitons due to nonlinear coupling of circularly polarized intense laser pulses with low-frequency electron-acoustic perturbations is studied in relativistic degenerate dense astrophysical plasmas with…
It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the traditional mechanical stress (MS) due to lattice contraction…
Understanding complex correlated oxides and their phase transitions has long been a challenge. The difficulty largely arises from the intriguing interplay between multiple degrees of freedoms. While degeneracy can play an important role in…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…
Real-time stress evolution in a graphite-based lithium-ion battery negative-electrode during electrolyte wetting and electrochemical cycling is measured through wafer-curvature method. Upon electrolyte addition, the composite electrode…
This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…
We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small…
The dependence of the elastic tensor on the equilibrium stress is investigated theoretically. Using ideas from finite-elasticity, it is first shown that both the equilibrium stress and elastic tensor are given uniquely in terms of the…
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…
We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption…
Many biological and engineering materials have nonperiodic microstructures for which classical periodic homogenization results do not apply. Certain nonperiodic microstructures may be approximated by locally periodic microstructures for…