Related papers: Pseudopotentials, an overlooked source and remedy …

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

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…

For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…

By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…

The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…

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 scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…

We consider pseudogap effects for electrons interacting with gapless modes. We study both generic 1D semiconductors with acoustic phonons and incommensurate charge density waves. We calculate the subgap absorption as it can be observed by…

Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…

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…

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…

We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…

Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…

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…

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…

Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…

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…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…