相关论文: A detailed electronic structure study of Vanadium …

Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…

UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…

We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…

The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…

In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO$_{3}$ compound using DFT, DFT+$\textit{U}$ and DFT+embedded DMFT methods. The value of $\textit{U}$ used here is evaluated by using…

We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…

We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case…

The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…

Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…

We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…

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.…

We study the correlated electronic structure and local spin behaviour of the copper-substituted lead-vanadium bromine apatite Pb$_9$Cu(VO$_4$)$_6$Br$_2$ using DFT+DMFT with a two-orbital Cu-centred low-energy model. Simulations are done for…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…

We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives…

Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…

The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…

Using density functional theory combined with a Hubbard model (DFT+U ), the electronic band structure of CrI3 multilayers, both free-standing and enclosed between graphene contacts, is calculated. We show that the DFT+U approach, together…

Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…