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

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

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…

Self-consistent vertex corrected GW calculations have been performed to evaluate the equilibrium volume and corresponding bulk modulus of 3d transition metal vanadium. The study demonstrates the feasibility of this approach. The accuracy of…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…

In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…

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,…

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke…

While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…