Related papers: Exploring DFT$+U$ parameter space with a Bayesian …
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
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 the…
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…
In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…
We developed a semiclassical approximation method in combination with an adaptive moment estimation optimizer (SCA + ADAM) approach based on the PyTorch plus CUDA library on a the graphics processing unit (GPU). This method was employed to…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
We study numerically the effect of on-site Hubbard interaction U between two electrons in the quasiperiodic Harper's equation. In the periodic chain limit by mapping the problem to that of one electron in two dimensions with a diagonal line…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…