Related papers: Method for calculating the electronic structure of…
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an ad hoc value. In practice, one usually relies on empirical…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
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 random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…
We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…
In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
The reliable {\it ab-initio} description of strongly correlated materials is a long-sought capability in condensed matter physics. The $GW$+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
The ring-diagram partial summation (or RPA) for the ground-state energy of the uniform electron gas (with the density parameter $r_s$) in its weak-correlation limit $r_s\to 0 $ is revisited. It is studied, which treatment of the self-energy…