Educational Tutorials
A comprehensive collection of quantum chemistry and computational chemistry tutorials from the Batista Group, covering various computational methods, molecular simulations, and software tools.
Molecular Simulation and Dynamics
Interfacial Electron Transfer
- Hands on Simulations of Interfacial Electron Transfer - Practical guide to simulating electron transfer at interfaces
- Aligning Fermi Levels - Supplementary tutorial on Fermi level alignment for interfacial systems
Quantum Dynamics
- Quantum Dynamics - Introduction to quantum dynamical simulations
- Time-Sliced Thawed Gaussian Propagation for Simulations of Quantum Dynamics - Video lecture on advanced quantum dynamics methods
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Hierarchical Equations of Motion (HEOM) - Derivation and Python implementation of open-system quantum dynamics, including convergence tests and QUAPI/TEMPO comparisons
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Feynman–Vernon Influence Functional: QUAPI, TEMPO, and Process Tensors - Step-by-step time-sliced derivation, finite-memory QUAPI and persistent-MPS implementations, and reusable process tensors for multitime spectroscopy
Computational Methods and Theory
Quantum Eigenstate Calculations
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Collocation Methods for Computing Quantum Eigenstates - Square and rectangular collocation with Gaussian-basis Morse-oscillator examples and point-selection strategies
Tensor-Network Methods
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DMRG for Quantum Eigenstates - Density-matrix renormalization group for vibrational eigenstates using binary tensorization, matrix-product states, TT-cross, and matrix-free Hamiltonians
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Quantics Tensor Trains (QTT) for Vibrational Eigenstates - Imaginary-time propagation with physical-core Fourier transforms and block Rayleigh–Ritz calculations in compressed tensor-train form
Redox Chemistry
- Tutorial on Ab Initio Redox Potential Calculations - Guide for calculating redox potentials from first principles
Molecular Design
- Inverse Molecular Design - Tool and tutorial for inverse molecular design approaches
QM/MM Methods
- Mod-QM/MM method - Information on modified QM/MM methodology
Software-Specific Tutorials
DFTB Methods
- DFTB with DFTB+ or Gaussian - Density functional tight-binding tutorial
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Gaussian 09
- Quick Tutorial on Natural Bond Order 3 Calculations Within Gaussian 09 - NBO analysis in Gaussian
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Advice on Effective Core Potential (ECP) Basis Sets - Guide for selecting appropriate ECP basis sets
EXAFS Spectroscopy
- Tutorial on Simulating EXAFS Using Demeter - Extended X-ray absorption fine structure simulations
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Transport and Advanced Methods
- Non-equilibrium Green's Function Calculations with TranSIESTA - Electronic transport calculations
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Electron Transfer Theory
- Marcus Theory with Gaussian and ADF - Classical electron transfer theory calculations
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