Related papers: Double Counting in LDA+DMFT - The Example of NiO

Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…

Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO$_3$, LaTiO$_3$ and LaVO$_3$. We show that DFT+DMFT in conjunction with the standard fully localized-limit (FLL) double-counting predicts…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves…

Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been…

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…

The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

We present a dynamical mean-field theory (DMFT) study of the charge and orbital correlations in finite-size La$_{0.5}$Ca$_{0.5}$MnO$_3$ (LCMO) nanoclusters. Upon nanostructuring LCMO to clusters of 3 nm diameter, the size reduction induces…

We investigate the effect of charge self-consistency (CSC) in density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations compared to simpler "one-shot" calculations for materials where interaction effects lead to a…

Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

We use the many techniques of alloy theory to study antiferromagnetic NiO, considered as an alloy of spin-up and spin-down Ni atoms. The questions are: the true antiferromagnetic ground state and the possibility of obtaining ferrimagnetic…

We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…

We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…

The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…