Hands-on Tutorial on Electronic Structure Computations

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Displaying 11 authors out of 11

ANDREA MARINI (ISM-CNR, Rome, Italy)

GW + BSE

GIOVANNI PIZZI (EPFL, Switzerland)

Transport with Wannier functions

LAYLA MARTIN-SAMOS (University of Nova Goriza, Slovenia & SISSA)

BSE

Closing remarks

Welcome and general remarks on QE

Installation and ground state computations (QE)

Installation and ground state computations (QE)

PAOLO UMARI (University of Padova & SISSA)

GW with Wannier functions and Lanczos chains

RALPH GEBAUER (ICTP)

Time-dependent DFT

Time-dependent DFT

SANDRO SCANDOLO (ICTP)

Ab-initio MD

SAVERIO MORONI (CNR-DEMOCRITOS and SISSA)

QMC basics

Variational Monte Carlo

Diffusion Monte Carlo

Wavefunction optimization

Calculation of forces in VMC

Calculation of forces in DMC

Structural optimization

Reaction pathways

Organizer: S. Moroni (SISSA & DEMOCRITOS),
ICTP Local Organizer: N. Binggeli