相关论文: Connection between charge transfer and alloying co…
We consider trasfer-ionization in collisions of fast (3.6 -- 11 MeV/u) protons, alpha-particles and lithium nuclei with helium atoms. There are just a few basic mechanisms contributing to this process which can be grouped into correlated…
A new, sensitive method allows one to search for the enhancement of events with nearly equal-sized fragments as predicted by theoretical calculations based on volume or surface instabilities. Simulations have been performed to investigate…
The statistical mechanics of a mixed gas of adjoint and fundamental representation charges interacting via 1+1-dimensional U(N) gauge fields is investigated. In the limit of large N we show that there is a first order deconfining phase…
Phase separation in charged systems may involve the replacement of critical points by microphase separated states, or charge-density-wave states. A density functional theory for highly charged colloids at low ionic strength is developed to…
The pseudorapidity density and anisotropic flow of charged-particles provide fundamental information about global variables and correlations in heavy-ion collisions. The pseudorapidity density is related to the energy available for particle…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
Density shift plays one of the major roles in the uncertainty of optical lattice clock, thus has attracted lots of theoretical and experimental studies. However, most of the theoretical research considered the single-band and collective…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
Two-dimensional (2D) semiconductors, such as the transition metal dichalcogenides, have demonstrated tremendous promise for the development of highly tunable quantum devices. Realizing this potential requires low-resistance electrical…
Comparing proposed quantities to analyze charged particle fluctuations in heavy ion experiments we find the dispersion of the charges in a central rapidity box as best suited. Various energies and different nuclear sizes were considered in…
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…
We develop a model that establishes a quantitative link between the physical properties of molecular aggregates and their constituent building blocks. The relation is built on the coherent potential approximation, calibrated against exact…
The Debye charging method is generalized to study the linear response properties of the asymmetric primitive model for electrolytes. Analytic results are obtained for the effective charge distributions of constituent ions inside the…
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…
Deep learning (DL) has indeed emerged as a powerful tool for rapidly and accurately predicting materials properties from big data, such as the design of current commercial Li-ion batteries. However, its practical utility for multivalent…
In this study, we analyze the recently proposed charge transfer fluctuations within a finite pseudo-rapidity space. As the charge transfer fluctuation is a measure of the local charge correlation length, it is capable of detecting…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…