28 Jan Quantum ESPRESSO

[vc_text_separator title='' title_align='separator_align_left' border='no' border_color='' background_color='' text_color=''] I attended an intensive Quantum ESPRESSO hands-on tutorial/training between January 17 and 21 in ICTP Trieste, Italy. This was part of the 15thInternational Workshop on Computational Physics and Materials Science: Total Energy and Force Methods  (January 13-15, 2011). The workshop was mainly devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems. I was awarded a competitive travel grant from the Materials Computation Center at the University of Illinois at Urbana-Champaign to attend this workshop. The workshop presentations covered a number of theories and methods, such as Density-Functional Theory, Ab-initio Molecular Dynamics, and electronic transport. In particular, I benefitted tremendously from the Quantum ESPRESSO hands-on training. Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Here are some of the things that Quantum ESPRESSO can do: Ground-state calculations Structural Optimization Transition states and minimum energy paths (NEB etc) Ab-initio molecular dynamics (CPMD, BOMD) Response properties (DFPT) Spectroscopic properties Quantum Transport (Ballistic, Coherent etc) ...