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Car-Parrinello molecular dynamics

Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.

Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Quantum to Classical Mechanics: MD & MC Simulations

Covers Molecular Dynamics and Monte Carlo Simulations, transitioning from Quantum to Classical Mechanics in computational chemistry.

Quantum Chemistry Fundamentals

Covers the basics of quantum chemistry and the Hartree-Fock method.

Quantum Chemistry

Covers eigenvalues, eigenfunctions, Hermitian operators, and the measurement of observables in quantum chemistry.