Larger systems

Larger systems#

Note

This section is to be added, and currently only contains internal notes of what will be included.

In this chapter we will consider some aspects which are important for considering larger systems. These include:

  • Cost-saving measures

  • Inclusion of an environment

  • Coupling to molecular dynamics simulations

  • The building-block principle

  • …

Most of the examples that are to be added here will be calculated on a larger cluster, as they are often too costly to run on a laptop. Cells are thus to be included only as static code, with results taken from separate calculations.

Valence-to-core XES#

Will considering transition metal complex with low degree of static correlation, such that TDDFT and ADC can be used. Consider using:

  • Ground state MOs

  • TDDFT

  • ADC

XAS of solvated systems#

Cost-saving measures#

  • Tailor CVS space

  • Use of ECPs

  • …

Uracil with CVS-ADC(2)-x#

Consider uracil (or similar system) with CVS-ADC(2)-x. Consider subjects such as

  1. Gas phase

  2. Environment with PE

Phthalocyanine with TDDFT#

Consider phthalocyanine (or similar system) with TDDFT. Focus on just making it work, so not necessarily including an environment.

XES of solvated systems#

Uracil with ADC(2)#

Consider uracil (or similar system) with ADC(2)-x

  1. Gas phase

  2. Environment with PE

Also could discuss the impact of double-excitations, which may necessitate ADC(3/2)

Phthalocyanine with DFT#

Consider phthalocyanine (or similar system) with TDDFT and DFT overlap (compare and contrast). Focus on just making it work, so not necessarily including an environment.

Coupling to molecular dynamics#

Maybe include this, although it may be tricky. Examples could include:

  1. Dynamics + XAS

  2. Dynamics + XES

  3. Inclusion of environment

  4. Core-hole dynamics

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