Questions tagged [reference-request]

This tag is for questions looking for a single specific, or a small number of (citable) references.

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What are some examples where TD-DFT was successful and where it fell short in describing photophysical or photochemical processes?

Time-dependent Density Functional Theory has been around for quite a while now, seeing Density-Functional Theory for Time-Dependent Systems, and so it has been developed extensively, implemented in ...
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Is there any code for local-orbital ab initio tight binding molecular dynamics other than fireball?

I was searching for a local-orbital ab-initio tight binding implementation of molecular dynamics and Ive found a code called fireball. Ive tried to compile it but the code seems to be buggy and there ...
7
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63 views

Orbital-free DFT and Density Functional Tight-Binding: Comparison

There are many flavors of DFT that are alternative or go beyond the formulation of Kohn and Sham (KS-DFT). Some of these are based on approximations that sacrifice accuracy when compared to KS-DFT, ...
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What are the databases of semiconductor properties?

Is there any database listing the experimentally-determined properties of semiconductor materials - things like Band Gap and Electron Mobility. These are easily found for common materials like ...
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Is it necessary to terminate the surface ions in a quantum dot?

I was trying to study quantum dots of ZnO. But I'm pretty new to creating and passivating 0 D particles. Is it always necessary to passivate the free surface of the quantum dot? Regarding the studies ...