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CH413:Advanced Computational Chemistry 3

This class was created by Brainscape user Tim Lafosse. Visit their profile to learn more about the creator.

By: Tim Lafosse
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Decks in this class (5)

Lecture 1: BOA, coordinate systems
• Understand the structure of the time-dependent Schrodinger equation and the challenges associated with its solution o Overview of the time-dependent Schrodinger equation o Derivation of the BOA o Investigation of how choice of coordinates influences the nuclear KE operator
14  cards
Lecture 2: Few dimensional systems, Discrete variable representation, SOFT
• Develop insight into a range of methods for solving the Schrodinger equation in few-dimensions, including discrete variable representation and split-operator Fourier transform. o Investigate two methods for solving the TDSE for few-dimensional systems on single PESs o Investigate how the DVR method can be used to determine eigenstates allowing direct wavefunction propagation
17  cards
Lecture 3: Non-adiabatic dynamics
• Understand the theoretical basis of methods which are commonly used to solve the time-independent Schrodinger equation for many-atom systems. o Investigate the TDSEQ in the adiabatic and diabatic representations o Describe how diabatic states are preferable, but challenging to obtain
16  cards
Lecture 4 – Many- atom systems, AIMS and MCTDH
• Learning objectives o Understand the two methods for solving the TDSE for complex systems: AIMS and MCTDH
15  cards
Lecture 5 – frontier applications and developments
What sort of simulations are poss...,
Conclusion is that mctdh is parti...,
Assume adiabatic and ignore elect...
7  cards

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CH413:Advanced Computational Chemistry 3

  • Class purpose General learning

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