相关论文: Rigid muffin-tin approximation in plane-wave codes…
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…
We propose a fast method for high-throughput screening of potential superconducting materials. The method is based on calculating metallic screening of zone-center phonon modes, which provides an accurate estimate for the electron-phonon…
We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the…
We discuss an efficiency of various band structure algorithms in determining the Fermi surface (FS) of the paramagnetic ErGa3. The linear muffin-tin orbital (LMTO) in the atomic sphere approximation (ASA) method and three full potential…
A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Screened spherical wave (SSW) of the Hankel function features the complete, minimal and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP)…
We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…
The figure of merit $\rho \lambda$ the product of resistivity and mean free path (MFP) evaluated from first-principles calculations, is widely adopted to screen promising interconnect metals with high electrical conductivity at ultranarrow…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
A computer program LMTART for electronic structure calculations using full potential linear muffin-tin orbital method is described
We consider a simple model of a Josephson junction phase qubit coupled to a solid-state nanoelectromechanical resonator. This and many related qubit-resonator models are analogous to an atom in an electromagnetic cavity. When the systems…
The McMillan-Rowell tunneling inversion program, which extracts the electron-phonon spectral function $\alpha^2F(\Omega)$ and the Coulomb pseudopotential $\mu^*$ from experimental tunneling data, is generalized to include the lowest-order…