Related papers: Self-consistent hybrid functional for condensed sy…

It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…

While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wavevector limit of the inverse dielectric function. The SXX…

A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…

This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…

We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…

In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Hybrid functionals, which mix a fraction of Hartree-Fock (HF) exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy of the…

We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with narrow or visible spectrum band gaps, as well as some wider gap…

The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

Modelling the inorganic exciton contribution to 2D hybrid organic-inorganic perovskites is essential to understand their properties and screen for new materials. Here, we combine hybrid density functional theory calculations including spin…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…

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…

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…

In this paper we explore practicable ways for self-consistent calculations of spectral functions from analytically continued functional renormalization group (aFRG) flow equations. As a particularly straightforward one we propose to include…