Local-density approximation
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WIEN2k: An APW+lo program for calculating the properties of solids Open
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn–Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistentl…
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Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning Open
We conducted a large-scale density-functional theory study on the influence of the exchange-correlation functional in the calculation of electronic band gaps of solids. First, we use the large materials data set that we have recently propo…
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Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron Open
We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total …
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Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids Open
We compile a large data set designed for the efficient benchmarking of exchange-correlation functionals for the calculation of electronic band gaps. The data set comprises information on the experimental structure and band gap of 472 nonma…
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More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme Open
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. T…
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DFT + U calculations for electronic, structural, and optical properties of ZnO wurtzite structure: A review Open
This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its inclusion in standard Density Functional Theory on electronic, structural, and optical properties of ZnO wurtzite structure. To remedy the miscal…
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High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration Open
With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for electronic, optoelectronic, and energy storage applications, we present a dataset of predicted electronic structure properties for thousands of M…
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Importance of finite-temperature exchange correlation for warm dense matter calculations Open
The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty…
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Error estimates for density-functional theory predictions of surface energy and work function Open
Density-functional theory (DFT) predictions of materials properties are becoming ever more widespread. With increased use comes the demand for estimates of the accuracy of DFT results. In view of the importance of reliable surface properti…
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Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation Open
The proper description of step structures in the exchange correlation potential, of charge localization, and a reasonable prediction of band gaps have been long-standing, serious challenges for semilocal density functionals. In practice, o…
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Spin–orbit coupling in the band structure of monolayer WSe<sub>2</sub> Open
We used angle-resolved photoemission spectroscopy (ARPES) to map out the band structure of single-layer WSe2. The splitting of the top of the valence band because of spin-orbit coupling is 513 ± 10 meV, in general agreement with theoretica…
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Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations Open
Delocalization error is one of the most fundamental and dominant errors that plagues presently used density functional approximations. It is responsible for a large class of problems in the density functional theory calculations. For an ef…
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Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation + U approach Open
The electronic structures and optical properties of the monoclinic ZrO2 (m-ZrO2) are investigated by means of first-principles local density approximation (LDA) + U approach. Without on-site Coulomb interactions, the band gap of m-ZrO2 is …
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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method Open
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restric…
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<i>Ab initio</i> path integral Monte Carlo approach to the static and dynamic density response of the uniform electron gas Open
In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 121, 255001 (2018)]\nwe have presented the first ab initio results for the dynamic structure factor\n$S(\\mathbf{q},\\omega)$ of the uniform electron gas for conditions ranging from\…
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Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors Open
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d, and 5d metals u…
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On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors Open
We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of th…
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Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks Open
We present a numerical modeling workflow based on machine learning (ML) which\nreproduces the the total energies produced by Kohn-Sham density functional\ntheory (DFT) at finite electronic temperature to within chemical accuracy at\nneglig…
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Density Functional Theory Analysis of Structural, Electronic, and Optical Properties of Mixed-Halide Orthorhombic Inorganic Perovskites Open
Inorganic metal-halide perovskites hold a lot of promise for solar cells, light-emitting diodes, and lasers. A thorough investigation of their optoelectronic properties is ongoing. In this study, the accurate modified Becke Johnson general…
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Phonon and magnetic structure in δ-plutonium from density-functional theory Open
We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on D…
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Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals Open
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required non-ad…
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Ab Initio Study of the Mechanical, Thermal and Optoelectronic Properties of the Cubic CsBaF<sub>3</sub> Open
We have investigated the structural, elastic, electronic, optical and thermal properties of CsBaF3 perovskite using the full-potential linearized augmented plane wave method within the generalized gradient approximation and the local densi…
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<i>Ab initio</i>phonon dispersion in crystalline naphthalene using van der Waals density functionals Open
Acene molecular crystals are of current interest in organic optoelectronics, both as active materials and for exploring and understanding new phenomena. Phonon scattering can be an important facilitator and dissipation mechanism in charge …
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Investigation of the structural, electronic, mechanical, and optical properties of NaXCl<sub>3</sub> (X = Be, Mg) using density functional theory Open
In our pursuit of enhancing material performance, our focus is centered on the investigation of sodium-based halide perovskites, specifically NaXCl 3 (where X = Be & Mg).
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A local hybrid exchange functional approximation from first principles Open
Local hybrid functionals are a more flexible class of density functional approximations, allowing for a position-dependent admixture of exact exchange. This additional flexibility, however, comes with a more involved mathematical form and …
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Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation Open
Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version.…
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Density functional approximations for orbital energies and total energies of molecules and solids Open
The relation of Kohn-Sham (KS) orbital energies to ionization energies and electron affinities is different in molecules and solids. In molecules, the local density approximation (LDA) and generalized gradient approximations (GGA) approxim…
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First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals Open
The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the…
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Physical properties of elastically and thermodynamically stable magnetic AcXO<sub>3</sub> (X = Cr, Fe) perovskite oxides: a DFT investigation Open
Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO 3 (X = Cr, Fe) perovskite oxides (POs) has been computed using the full-potential linearized augmented plane wave method. The …
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Nonadiabatic Kohn Anomaly in Heavily Boron-Doped Diamond Open
We report evidence of a nonadiabatic Kohn anomaly in boron-doped diamond, using a joint theoretical and experimental analysis of the phonon dispersion relations. We demonstrate that standard calculations of phonons using density-functional…