Unanswered Questions
50 questions with no upvoted or accepted answers
22
votes
0
answers
248
views
Is there a software that can do derivatives with respect to user defined vibrational modes?
I'm doing some property calculations that depend on a sum of derivatives of some quantity with respect to normal vibrational modes. I was hoping to find some physical intuition relating the type of ...
- 15.9k
9
votes
0
answers
184
views
How to do parity analysis of band extrema?
To check whether electronic transitions are allowed between valence band maximum (VBM) and conduction band minimum (CBM) as per Laporte's rule, the parity of VBM/CBM is needed to be known. This paper ...
- 939
8
votes
0
answers
106
views
What are some recent significant developments/studies in theoretical nonlinear chemical dynamics?
During my undergraduate studies, I was introduced to oscillatory and nonlinear reactions, which are essentially chemical reactions oscillating far away from equilibrium conditions - A very visual ...
8
votes
0
answers
376
views
What are some DMRG packages with an easy learning curve?
I've been meaning to learn how to use DMRG (density matrix renormalization group) for a long time. Which packages have an easy learning curve? I specifically mean it should be easy to actually learn ...
7
votes
0
answers
106
views
What are some open problems to give interns?
Background: I'm a PhD student in Europe. Currently working on method/code development for computational chemistry. I have experience in DFT, code optimization, MD and Machine learning. But I'm not ...
- 1,115
7
votes
0
answers
46
views
How to determine if hybridization takes place between orbitals in an ab initio calculation using Quantum ESPRESSO?
I'm using Quantum ESPRESSO to determine the electronic properties of systems. Now I want to confirm if hybridization takes place between orbitals. I have generated density of states and projected ...
6
votes
0
answers
62
views
Examples of high sensitivity of observable behavior to the choice of DFT functional
Most computational materials science studies perform or reference some sort of baseline process for choosing the DFT functional that they will employ to model their system. It is unlikely that a ...
- 1,658
6
votes
0
answers
105
views
What are the parameters in PySCF's Selected Configuration Interaction code
Dear StackExchange Members,
I'm using the native PySCF implementation of selected configuration interaction (SCI). However, I can't seem to find any documentation detailing the algorithm or various ...
- 20.1k
6
votes
0
answers
77
views
Benchmarking DFT vs Experimental Gaps - Confusion over Fundamental and Optical Gaps
Recently, I've come across discussions about the differences between fundamental (or electronic) bandgaps and optical bandgaps, with the two quantities differing mainly by the electron-hole binding ...
- 1,366
5
votes
0
answers
77
views
Can the electron charge density of two material systems be similar?
Broadly given two electron charge density (ECD) fields, is it possible to distinguish between the elements present in both the systems?
Since the ECD does not explicitly present any information on the ...
- 3,770
5
votes
0
answers
60
views
Strongly Correlated Materials: Theoretical Frameworks, Computational Techniques, and Machine Learning Breakthroughs in Matter Modeling
This is more of an opened discussion, recommendations, and experts views on the Strongly correlated materials.
Exploring the behavior of strongly correlated materials poses significant challenges in ...
5
votes
0
answers
52
views
Error correction software for VASP calculations
I am looking for error correction packages for VASP calculations that can be integrated into a high-throughput worfklow. Ideally the software would both find and propose fixes for errors at runtime, ...
- 169
5
votes
0
answers
137
views
How realistic is the use of classical analog electronic computers in solving the Schrödinger, Hartree-Fock, and Kohn-Sham equations?
Classical binary computer
The classical binary computers, on which a Hartree-Fock (or density functional theory) calculation can be executed, already allows seeing a limit in their progress, mainly in ...
- 1,027
4
votes
0
answers
27
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Understanding Oxidation States and Magnetic Moments in Multivalent Transition Metal Oxides
I’m reading some papers on using density functional theory (DFT) to study oxidation states in multivalent transition metal oxides, but I’m having difficulty interpreting the oxidation-state ...
4
votes
0
answers
36
views
Which quantum chemistry codes have the capability use point charges in a QM/MM setting?
I came across a few examples like:
NWchem : QM/MM Bq charges
PySCF : QM/MM with MM charges
GPAW : External Point charge potential
I wanted to know of other code examples, which had the same ...