Authors

E.A. Plekhanov and A.L. Tchougréeff

Introduction

ΘΦ (ThetaPhi) is solid state package (tight-binding) allowing Bardeen-Cooper-Schrieffer, resonating valence bond (RVB - spin-liquid) and magnetic superstructure electronic states. written by E.A. Plekhanov and A.L. Tchougréeff.

Programming uses our library CARTESIUS_FORT.

The ΘΦ package 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.

Resources:

Program is accessible for experience/test usage within the NetLaboratory system. Please visit the (pre)registaration web page. In a while binaries/doker container will be available.

Publications: when using this program please quote

1. E.A. Plekhanov, A.L. Tchougréeff, R. Dronskowski. ΘΦ Solid state package allowing Bardeen–Cooper–Schrieffer and magnetic superstructure electronic states. (2020) Computer Physics Communications 251 (6):107079 DOI: 10.1016/j.cpc.2019.107079.
2. E.A. Plekhanov, A.L. Tchougréeff. Magnetic superstructure optimization with ΘΦ. Comp. Mat. Sci., 188 (2021) 110140 doi: 10.1016/j.commatsci.2020.110140.
3. A. Tchougréeff, E. Plekhanov, R. Dronskowski. Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available. J. Comp. Chem., 42 (2021) 1498 - 1513 doi: 10.1002/jcc.26561.