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Libra Tutorial 1: Libra/cp2k Electronic structure calculations, TD-DFT, pDOS, analysis
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Libra Tutorial 2: Libra/cp2k Thermally-averaged pDOS, nonadiabatic couplings, phase corrections, analysis of excitations, the dynamics itself
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Libra Tutorial 3: Libra/DFTB+ TD-DFTB calculations with DFTB+, excited states analysis, nonadiabatic couplings, building the basis of SD excitations, nonadiabatic dynamics, etc.
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Libra Tutorial 4: Libra/cp2k or Libra/DFTB+ NA-MD calculation in single-particle (e.g. Kohn-Sham) basis, manual definition of the basis of excited Slater determinants, using spin adapted functions
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Comprehensive Libra/cp2k workflow This tutorial presents a workflow of studying any atomistic system (in my case, monolayer black phosphorus) starting from the MD and going all the way to the NA-MD. The associated Jupyter notebooks and scripts used in this tutorial will be published soon.
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New NBRA workflow tutorial This is a partial repetition of the tutorial above, but it also introduces a new way of doing the NBRA calculations using the C++ implementation of the dynamics functions. This tutorial is based on a recent study of monolayer black phosphorus (submitted to JCP). The corresponding files can be found here
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DVR calculations with Libra This is demo on how to conduct exact quantum dynamics calculations for 1D model Hamiltonians using Libra. This demo is a part of CHE 506 class I taught in Spring 2022.