ΘΦ: Solid state package allowing Bardeen–Cooper–Schrieffer and magnetic superstructure electronic states

TY - JOUR

T1 - ΘΦ: Solid state package allowing Bardeen–Cooper–Schrieffer and magnetic superstructure electronic states

AU - Plekhanov, Evgeny

PY - 2019

Y1 - 2019

N2 - We propose the ΘΦ package which addresses two of the most important extensions of the essentially single-particle mean-field paradigm of the computational solid state physics: the admission of the Bardeen–Cooper–Schrieffer electronic ground state and allowance of the magnetically ordered states with an arbitrary superstructure (pitch) wave vector. Both features are implemented in the context of multi-band systems which paves the way to an interplay with the solid state quantum physics packages eventually providing access to the first-principles estimates of the relevant matrix elements of the model Hamiltonians derived from the standard DFT calculations. Several examples showing the workability of the proposed code are given.

AB - We propose the ΘΦ package which addresses two of the most important extensions of the essentially single-particle mean-field paradigm of the computational solid state physics: the admission of the Bardeen–Cooper–Schrieffer electronic ground state and allowance of the magnetically ordered states with an arbitrary superstructure (pitch) wave vector. Both features are implemented in the context of multi-band systems which paves the way to an interplay with the solid state quantum physics packages eventually providing access to the first-principles estimates of the relevant matrix elements of the model Hamiltonians derived from the standard DFT calculations. Several examples showing the workability of the proposed code are given.

KW - Graphene

KW - Hubbard model

KW - Incommensurate spin density waves

KW - Multi-orbital systems

KW - Resonating valence bonds

KW - Superconductivity

UR - http://www.scopus.com/inward/record.url?scp=85076252769&partnerID=8YFLogxK

U2 - https://doi.org/10.1016/j.cpc.2019.107079

DO - https://doi.org/10.1016/j.cpc.2019.107079

M3 - Article

SN - 0010-4655

VL - 251

JO - COMPUTER PHYSICS COMMUNICATIONS

JF - COMPUTER PHYSICS COMMUNICATIONS

M1 - 107079

ER -