Related papers: Structural diradical character
Understanding structure-function relationships is essential to advance the manufacturing of next-gen materials with desired properties and functionalities. Precise and rapid measurement of features like wrinkle size, droplet diameter, and…
We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice…
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…