相关论文: Connection between charge transfer and alloying co…

The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…

In this study, we explore the applicability of Transfer Learning techniques for estimating collision centrality in terms of the number of participants ($N_{\rm part}$) in high-energy heavy-ion collisions. In the present work, we leverage…

Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…

We studied InSb quantum well devices using Landau level tunneling spectroscopy through a three-terminal differential conductance technique. This method is similar to filled state scanning tunneling microscopy but uses a stationary contact…

The interplay between a magnetic field and the Coulomb potential from a charged vacancy on the electron states in graphene is investigated within the tight-binding model. The Coulomb potential removes locally Landau level degeneracy, while…

We present dynamics calculations showing how electron-correlation-driven charge migration occurring in the correlation band of ionized molecules can lead to a redistribution of the charge increasing the stability of the system. These…

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…

In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…

Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio…

A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular…

It is often assumed that atoms are hard spheres in the estimation of local lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study demonstrates that the hard sphere model misses the key effect, charge transfer among atoms…

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…

We recently developed an approach for calculation of the electron-phonon (electron-ion in a more general case) coupling in materials based on tight-binding molecular dynamics simulations. In the present work we utilize this approach to…

Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…

Today, the electron affinity is experimentally well known for most of the elements and is a useful guideline for developing ab initio computational methods. However, the measurements of isotope shifts on the electron affinity are limited by…

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

Herein, we performed ab initio screening to identify the best doping of LiNiO2 to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that dominates the c-axis contraction and overall performance was…

The importance of charge reservoir layers for supplying holes to the CuO$_2$ planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers.…

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…

An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…