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All questions asked by Aishwarya A R

List all solved & unsolved questions asked by Aishwarya A R

Training samples with no labels: To include or not to include?

1   Cross Validated Asked on 01/02/2021

classification  machine learning  multilabel  semi supervised 

Bond Order: When and how is it used today?

2   Matter Modeling Asked on 08/19/2021

conceptual dft  education  quantum chemistry  reference request  valence bond theory 

Is it possible to calculate/estimate the value of the J parameter to be used in the Heisenberg/Ising Hamiltonians?

1   Matter Modeling Asked on 08/19/2021

heisenberg model  ising model  magnetism  model hamiltonians  spin models 

What are some methods for modeling bulk phase infrared spectra?

2   Matter Modeling Asked on 08/19/2021

ab initio calculations  aimd  cp2k  molecular dynamics 

What is the closest thing we have to "the" universal density functional?

4   Matter Modeling Asked on 08/19/2021

ab initio calculations  density functional theory  functional 

Molden installation on macOS?

1   Matter Modeling Asked on 08/19/2021

molden  visualization software 

What are the types of bond orders?

4   Matter Modeling Asked on 08/19/2021

conceptual dft  nanostructures  one topic per answer  valence bond theory 

What is band inversion and how to recognize it in band structure?

1   Matter Modeling Asked on 08/19/2021

band structure  berry phase  materials design  topological insulators 

What are the types of charge analysis?

10   Matter Modeling Asked on 08/19/2021

atoms in molecules  conceptual dft  one topic per answer 

What are the types of DFT?

5   Matter Modeling Asked on 08/19/2021

density functional theory  density functional tight binding  one topic per answer  td dft  terminology 

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