Ab Initio Molecular Dynamics Simulation Methods in Chemistry
Instructor: Stefano Baroni
Textbook: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
Download Slides from hereDensity-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 EquationUsing 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 [
txtIntroduction 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 [
pptQuantum 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 [
pdfReactive Empirical Force Fields [
pdf,
ppt]
Lab: deformation of nanoscale materials [
pdf]
Molecular dynamics modeling of thermal and mechanical properties [
pdf,
ppt]
