相关论文: Are Strong Bronsted Acids Necessarily Strong Lewis…

The electronic correlation strength is a basic quantity that characterizes the physical properties of materials such as transition metal oxides. Determining correlation strengths requires both precise definitions and a careful comparison…

The evolution of the metallicity of damped Lyman alpha systems (DLAs) is investigated in order to understand the nature of these systems. The observational data on chemical abundances of DLAs are analysed with robust statistical methods,…

The strong bending of polymers is poorly understood. We propose a general quantitative framework of polymer bending that includes both the weak and strong bending regimes on the same footing, based on a single general physical principle. As…

Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of…

Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…

Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…

Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…

Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…

A decade ago Rhie \et (Phys. Rev. Lett. {\bf 90}, 247201 (2003)) reported that when ferromagnetic nickel is subject to an intense ultrashort laser pulse, its exchange splitting is reduced quickly. But to simulate such reduction remains a…

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…

Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…

We formulate a general mean-field theory of a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new…

On the basis of new photon scattering measurements and a reevaluation of average neutron resonance capture data we investigate how well Lorentzians adjusted to photo-neutron data in the giant dipole resonances give a good description of the…

A model is constructed to describe the arbitrary deformation of a drop or vesicle that contains and is embedded in an electrolyte solution, where the deformation is caused by an applied electric field. The applied field produces an…

The electron density $n(\rb,t)$, which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential $V(\rb,t)$, via one-electron wave functions satisfying…

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…

Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…

We provide a basis for the laser intensity dependence of the momentum distributions of electrons and ions arising from strong-field non-sequential double ionization (NSDI) at intensities in the range $I=1-6.5 \times 10^{14} W/cm^2$. To do…

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…