Hands-on Tutorial on Electronic Structure Computations

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Displaying 11 authors out of 11

ANDREA MARINI (ISM-CNR, Rome, Italy)

ANDREA MARINI, PAOLO UMARI, LAYLA MARTIN-SAMOS

GW + BSE

GIOVANNI PIZZI (EPFL, Switzerland)

Transport with Wannier functions

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

BSE

NADIA BINGGELI, SAVERIO MORONI

Closing remarks

PAOLO GIANNOZZI (UNIVERSITY OF UDINE, ITALY), NADIA BINGGELI (ICTP)

Welcome and general remarks on QE

Installation and ground state computations (QE)

- 2522_4.pdf

Installation and ground state computations (QE)

- 2522_3.pdf

PAOLO UMARI (University of Padova & SISSA)

GW with Wannier functions and Lanczos chains

RALPH GEBAUER (ICTP)

Time-dependent DFT

- 2522_2.pdf

Time-dependent DFT

SANDRO SCANDOLO (ICTP)

Ab-initio MD

SAVERIO MORONI (CNR-DEMOCRITOS and SISSA)

QMC basics

- QMC_TUTORIALS.tgz

Variational Monte Carlo

SAVERIO MORONI, SEBASTIANO SACCANI (SISSA)

Diffusion Monte Carlo

Wavefunction optimization

Calculation of forces in VMC

Calculation of forces in DMC

Structural optimization

Reaction pathways

Organizers

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

HECAP

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