Related papers: Wave-function inspired density functional applied …
The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
Two-dimensional (2D) platinum diselenide (PtSe$_2$) has received significant attention for 2D transistor applications due to its high mobility. Here, using molecular beam epitaxy, we investigate the growth of 2D PtSe$_2$ on highly oriented…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functions, and is instead formulated entirely in terms of static…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is commonly perceived that this property arises from strong…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
We introduce an integrable model of spin-polarized interacting electrons subject to a spin-conserving spin-orbit interaction. Using Bethe Ansatz and conformal field theory we calculate the exact large-time single-electron and density…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) for optical properties of materials in the projector augmented wave method GPAW. Single-particle energies and wave functions are obtained from the GLLBSC functional…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…