Large-scale atomic effective pseudopotential program including an efficient spin-orbit coupling treatment in real space

Intraband dynamics of mid-infrared HgTe quantum dots

“…The single-particle Schrödinger equation is solved using the atomistic effective pseudopotential approach [32][33][34] which allows us to study structures with several thousand atoms, so that we can model experimentally relevant system sizes. The approach is based on density functional theory in the local density approximation (LDA) but includes an empirical correction applied to the non-local part of the pseudopotential, 35 and which corrects the failure of the LDA to obtain accurate quasiparticle bandgap states including the effective masses.…”

Effective passivant pseudopotentials for semiconductors: Beyond the spherical approximation

“…At the same time, new experimental ideas make evident the relevance of the atomic identity of the experimental samples [1][2][3][4][5][6][7]. In this sense, to be able to theoretically study low dimensional semiconductor structures, it is equally required to apply modern atomistic methods, capable of considering characteristics such as precise composition, shape and size of the structures [8][9][10][11][12][13].…”

“…Based on a fitting procedure, the empirical pseudopotential method (EPM) was first used to construct atomic pseudopotentials, where they were adjusted empirically until reproducing the experimentally determined energy levels of bulk crystals [18][19][20]. This idea has been reviewed different times [24,25], until arriving to the generation of the atomic effective pseudopotentials (AEPs) [10,22], whose construction is purely based on DFT cal- * Email: jairocardenas@mail.uniatlantico.edu.co culations, is free of fitting procedures, and provide pseudopotentials with high transferability.…”

“…The starting point is the local self-consistent effective potential delivered by DFT, which can be written as a sum of atomic potentials centered on the atoms [10,22]…”

“…(iii) The extraction of the EPPs by using Eq. (10). In the step (iii), only the G-vectors that correspond to the longest side of the supercell are used ([111] direction).…”