Ab Initio Molecular Dynamics Simulation Methods in ChemistryInstructor: Stefano Baroni
Textbook: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
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Density-functional pertubation theory [pdf]
Molecular structure and dynamics with DFT [pdf]
Computer simulation of thermally activated processes [pdf]
Structural Optimization [pdf]
PWSCF First Examples [pdf]
Rare Events [pdf]
Ab Initio Molecular Dynamics: Part One [pdf]
Ab Initio Molecular Dynamics: Part Two [pdf]
Solution of the Electronic Schroedinger Equation
Using Basis Sets to Solve the Hartree-Fock-Equations [pdf]
Using Basis Sets to Solve the Electronic Schrodinger Equation with Electron Correlation [pdf]
Exercise: Systematic Improvement of Basic Sets [pdf]
Lab: Quantum Chemistry with GAMESS [pdf]
GAMESS and MACMOLPLT [pdf ,ppt]
Lab: macmolplt.tar.gz [.gz]
Lab: README.MacMolPlt [txt
Introduction into DFTB [pdf]
Introduction into DFTB [pdf]
Introduction into DFTB [pdf]
Approximate methods for large molecular systems [ppt]
DFT and VdV interactions [ppt]
QM/MM Calculations and Applications to Biophysics [ppt
Quantum Monte Carlo Methods [pdf]
Quantum Monte Carlo Methods: recent developments and applications [pdf]
Quantum Monte Carlo lab notes [pdf]
Conical Intersections [pdf, ppt]
Electronic Structure for Excited States [pdf, ppt]
Lab: Multi-reference [pdf, doc]
Introduction to Car-Parrinello Ab Initio MD [pdf]
Equations of Motion and Numerical Integration [pdf]
Equilibrium Statistical Mechanics [pdf]
Lecture Notes: Introduction to AIMD Simulations [pdf]
ADMP: Theory and Applications [ppt]
ADMP [ppt]
See also: ADMP and ONIOM (Gaussian.com)
Ab Initio Multiple Spawning Dynamics [pdf]
Ab Initio Quantum Molecular Dynamics [pdf]
Insights for Light-Driven Molecular Devices from Ab Initio Multiple Spawning Excited-State Dynamics of Organic and Biological Chromophores [pdf]
Introduction to Full Multiple Spawning using MOPAC [pdf
Reactive Empirical Force Fields [pdf, ppt]
Lab: deformation of nanoscale materials [pdf]
Molecular dynamics modeling of thermal and mechanical properties [pdf, ppt]
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