Related papers: Correlated Electron Pseudopotentials for 3d-Transi…

Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…

We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

Theoretical ideas and experimental results concerning high temperature superconductors are reviewed. Special emphasis is given to calculations carried out with the help of computers applied to models of strongly correlated electrons…

The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…

Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

In this article, we review recent progress in angle-resolved photoemission (ARPES) studies of the Mott-Hubbard-type correlated electron systems SrVO3. It has the d1 electron configuration and is an ideal model compound to study electron…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use…

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…

A novel chiral electron-hole (CEH) pairing mechanism is proposed to account for non-BCS superconductivity. In contrast to BCS Cooper pairs, CEH pairs exhibit a pronounced affinity to antiferromagnetism for superconductivity. The gap…

Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…

The strong-coupling Eliashberg theory plus vertex correction is used to calculate the maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, complex crossover behaviors are found…

We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…

First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…

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…

We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…

For the latest EPM potentials, please see appendix A in Physical Review B, 59, 15270 (1999)