Investigation of spin systems via ab initio quantum Monte Carlo and perturbation theory (B13*)

• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2015 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 31867626

At the heart of this project is, by considering alternative methods to density functional theory (DFT), to provide an accurate description of the electronic, spin and phononic properties of some selected quantum spin systems studied within the SFB/TR 49. Our methods of choice include the ab initio quantum Monte Carlo technique and the perturbation expansion technique. Systems of primary interest will be (1) the exemplary triangular-lattice-based copper halides Cs2CuCl4¿xBrx with varying degrees of magnetic frustration x and (2) the anisotropic diamond chain Cu3(CO3)2(OH)2 (azurite).

• DFG Programme: CRC/Transregios
• Subproject of: TRR 49: Condensed Matter Systems with Variable Many-Body Interactions
• Applicant Institution: Goethe-Universität Frankfurt am Main
• Project Heads: Dr. Kateryna Foyevtsova, until 4/2017; Professorin Dr. Maria Roser Valenti