Home What is? Install Overview CTQMC docker MnO FeSe SrVO3 LaVO3 Cerium Sr2IrO4 Ta2NiSe5 phonon High-throughput

DFT + embedded DMFT Functional^*

Developed by Kristjan Haule at Rutgers University, ©Copyright 2007-2024.

Get it from Git repository
Old Python 2.7 version for compatibility.

What is DFT+embedded DMFT Functional

Release notes

Installation

Overview

Tutorial on CTQMC impurity solver

Tutorial with docker: MnO, CrSb and twisted bilayer graphene

Tutorial 1 on MnO

Tutorial 2 on FeSe: structural optimization, and spectral function plot

Tutorial 3 on SrVO₃

Tutorial 4 on LaVO₃: local axis and orbital optimization

Tutorial 5 on elemental Cerium : f orbitals

Tutorial 6 on Sr₂IrO₄ : local axis, spin-orbit, magnetic moments and their transformation from local to global axis

Tutorial 7 on Ta₂NiSe₅: irreducible representations, Fermi surface, non-local Hartree-Fock, and optical conductivity.

Tutorial 8 on phonons: FeSe phonons with eDMFT

Tutorial 9 on cif2indmf: automatic input generation

FAQ

^* These are tutorials for the DFT+embedded DMFT Functional (short eDMFT, many times called LDA+DMFT or DFT+DMFT) code by Kristjan Haule.
For questions or comments please e-mail Lucian Pascut or Kristjan Haule

Financial support by NSF DMR-2233892, NSF OAC-2311557, Simons Foundation (SFI-MPS-NFS-00006741-06, KH), NSF DMR-1709229, NSF DMREF 1629059, NSF DMREF 1233349, and Simons Collaboration on the New Frontiers of Superconductivity and Simons Collaboration on the Many Electron Problem