Questions tagged [td-dft]
For questions related to time-dependent density functional theory.
11
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What are the types of DFT?
Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to ask: What are the different ...
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Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications?
Kohn-Sham DFT appears to be so popular even though it is strictly a ground-state method - all calculations are done at 0 K. How then, is it so popular when describing materials that have real-life ...
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What are the recent developments of TDDFT to simulate the excited properties of materials?
The time-dependent density functional theory (TDDFT) and the many-body perturbation method (GW@BSE) are considered as the two most popular and successful methods to describe the excited-stated ...
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How can reactivity indices be calculated in a time-dependent scheme?
Many reactivity descriptors can be obtained from ground state (or static) DFT as energy derivatives respect to the number of electrons, $N$, and the external potential, $v(\mathbf{r})$, like chemical ...
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What are the recent developments of GW@BSE to simulate the excited properties of materials?
A twin question related to the TDDFT method is asked in another post. But any comparisons between both methods in recent developments are welcome.
The time-dependent density functional theory (TDDFT) ...
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Is there a software that has implemented forces of TDDFT calculations for solids?
I'd like to investigate the structural relaxations of the excited state for periodic systems. BSE and TDDFT are two promising methods for this purpose. While there is a discussion on forces with BSE ...
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Deviation caused by using DFT in Non-Adiabatic Molecular Dynamics
To calculate the excited state properties and processes of semiconductors (e.g. during the photocatalysis process), can be important. Non-Adiabatic Molecular Dynamics (NAMD) is one of the popular ...
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Is there an example where TD-DFT fails to provide sufficient accuracy for a small system, where RI-CC2 is sufficient?
Time-dependent density functional theory (TD-DFT) is considered to be more efficient (in terms of its accuracy/speed ratio) than alternatives such as the approximate coupled-cluster singles and ...
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Is there a software that has implemented forces of BSE calculations for solids?
I'd like to investigate the structural relaxations of the excited state for periodic systems. It seems BSE is a practical method that has already been implemented in many codes for static calculations....
- 2,048
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Is it possible to do TD-DFT/6-31G+(d,p) calculations on a laptop?
In the recent publication:
"Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds",
the author claimed to have used ...
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how can I distiguish between pi-pi* or n-pi* while doing a TDDFT calculus on gaussian?
Hi I have a system that belongs to the C1 point group which is polycyclic and contains heteroatomes ,when calculating the excited states by TDDFT and after visualising the MOs that are envolved on ...
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