Related papers: Parameterizing DFT+U+V from Hybrid Functionals: A …

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…

Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace.…

Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…

We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions…

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…

We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…

We performed comparative analysis for DFT+$U$ functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO$_4$ and Sr$_2$IrO$_4$ as examples, we investigated the results out of two formalisms based on…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…

Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…