Related papers: Hybrid functional pseudopotentials
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
We have compared the performance of Grimme style DH/DSD and Zhang-Xu-Goddard type xDH/xDSD forms for double hybrids. In the DH and DSD forms, KS orbitals with elevated HF exchange and damped DFT correlation are used, while in the xDH and…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise…
We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7…
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…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
We show that a naive treatment of open-shell systems in hybrid density functional calculations ignoring the spin dependence causes significant errors due to a kind of self interaction that is not emerged in spin-dependent calculations. As…
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2. In contrast to local approximations in density functional theory, the explicit…