Electronic structure

We develop new methodological and theoretical methods to understand, explain, and predict the electronic properties of materials. In order to meet these goals, one has to solve the interacting electronic problem in an accurate and reliable way. We lead cutting-edge research in the development of a large variety of first principles electronic structure methods, including density functional theory based on the random phase approximation and beyond, quantum Monte Carlo and dynamical mean field theory. The applications range from bidimensional materials to superconductivity, both BCS and unconventional. We also aim to extend the theoretical and computational formalisms to couple the lattice and ionic motion with the electronic degrees of freedom, in the context of non-harmonic phonons and of molecular dynamics with quantum nuclei.

Selected publications:

F. Mouhat, S. Sorella, R. Vuilleumier, M. Saitta, M. Casula, Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics, Journal of Chemical Theory and Computation 13, 2400 (2017) (link)

M. Hellgren, F. Caruso, D. Rohr, X. Ren, A. Rubio, M. Scheffler, P. Rinke, Static correlation and electron localization in molecular dimers from  the self-consistent RPA and GW approximation, Physical Review B 91, 165110 (2015) (link)

L. Paulatto, F. Mauri, M. Lazzeri, Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene, Physical Review B 8, 214303 (2013)  (link)

G Fugallo, M Lazzeri, L Paulatto, F Mauri, Ab initio variational approach for evaluating lattice thermal conductivity, Physical Review B 88, 045430 (2013) (link)

M. Casula, Ph. Werner, L. Vaugier, F. Aryasetiawan, T. Miyake, A. J. Millis, and S. Biermann, Low-Energy Models for Correlated Materials: Bandwidth Renormalization from Coulombic Screening, Phys. Rev. Lett. 109, 126408 (2012) (link)

M. Hellgren, U. von Barth, Correlation energy functional and potential from time-dependent exact-exchange theory, The Journal of Chemical Physics 132, 044101 (2010) (link)

Researchers:

Michele Casula, Maria Hellgren, Michele Lazzeri, Lorenzo Paulatto, William Sacks