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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25
votes
2answers
316 views

What is the current status of machine learning applied to materials or molecular systems?

I heard that machine learning techniques on materials use a large quantity of data to make predictions of a variety of features; for instance, a crystal structure. Data collected from empirical or ...
22
votes
2answers
243 views

What are the different ways of calculating dispersion constants?

There are many different dispersion corrections out there. The most famous is D3 [1] (and the new D4 [2]), but there's probably other approaches too. The dispersion energy can be written as: $$ E_{\...
18
votes
5answers
413 views

What are the types of SCF?

Many of us know the most common types of SCF (though we can do better than Wikipedia at explaining them): RHF (Restricted Hartree-Fock), RKS (Restricted Kohn-Sham) [link to answer] UHF (Unrestricted ...
16
votes
3answers
177 views

What are the types of MCSCF?

Similar to: What are the types of SCF? What are the types of Quantum Monte Carlo? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT?...
18
votes
3answers
422 views

Are there any online course/video lectures available on Density functional theory?

Please mention good online video lectures on theoretical foundations and practical implementation of DFT.
16
votes
6answers
308 views

What are the applications of chemical graph theory?

Graph theory was originally introduced in computer science to study data structure. Chemists also introduced graph theory to study the relation between structure and properties for molecular compounds....
8
votes
1answer
89 views

What are the types of DMRG?

The following questions have worked out very well 😊 : What are the types of Quantum Monte Carlo? What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular ...
22
votes
4answers
297 views

Available methods and codes for materials discovery / crystal structure prediction?

There are many open databases and projects that allow you to access computed crystal structures of experimentally known compounds, registered in the Inorganic Crystal Structure Database (ICSD). These ...
16
votes
3answers
1k views

I am a beginner in DFT. What are some resources that could help me to learn the basics?

I am a beginner in DFT. Please suggest me some good material to understand the basics.
10
votes
1answer
67 views

Calculate Redox Potential

I am interested in calculating some redox potentials of organic compounds (H,C,N,O,F,Cl,Br) in organic solvents such as MeCN. I do not need absolute agreement with experiments since this is just a ...
22
votes
1answer
170 views

What are some examples of active learning methods used in atomistic machine learning?

Many machine learning attempts in atomistic applications (see this answer) seem to parameterize models on calculated data (i.e., CCSD(T), DFT, etc.). This approach suggests some automatic procedure ...
22
votes
3answers
181 views

Examples for results obtained from modeling materials having had a direct impact in discovery of new materials

Materials Modeling helps give theoretical insight into the working of various materials and in turn helps enhance the working of these materials. But are there examples of discovery of new materials ...
15
votes
2answers
185 views

Is there any good review paper on the density matrix renormalization group (DMRG) method?

I would appreciate if someone could recommend me good review literature on the density matrix renormalization group (DMRG) method, especially for magnetic systems.
26
votes
3answers
291 views

Where is the extended Hückel method (EHM) still used today?

The extended Hückel method (EHM) proved to be very useful through time, but there are better and affordable models today. One interesting thing about the model is the independence of the Hamiltonian ...
22
votes
1answer
123 views

Which basis set families were optimized to give the lowest possible variational energy for a given number of orbitals?

Dunning's basis set families (such as cc-pVXZ and aug-cc-pCVXZ) were not optimized to give the lowest variational energy for a given number of orbitals. For example the S-type orbitals are optimized, ...
22
votes
5answers
366 views

What functions other than Gaussians are used for orbital basis sets?

The Gaussian function $\propto\exp((x-a)^2/b)$ with $b>0$ is one of the most common functions used in molecular modelling (e.g. Gaussian type orbitals). What are some examples of applications of ...
17
votes
1answer
205 views

What is the difference between BDFT and CDFT (magnetic-field DFT and current DFT)?

Following the previous discussion on DFT in strong fields, I would like to ask about the difference between those two alternatives (BDFT and CDFT). By CDFT I do not mean (constrained DFT, but current ...
11
votes
1answer
207 views

What are good resources to learn Materials Modeling? [closed]

I wonder if there are any books or resources to start learning Materials modelling using methods density functional theory quantum monte carlo molecular dynamics
17
votes
1answer
114 views

Benchmark transition state geometries in condensed phases

I'm seeking references/benchmarks for transition state geometries of reactions in condensed phases like crystals, zeolites, or surfaces. Basically the system just needs to be considered big, yet ...
15
votes
1answer
98 views

Types of Discrete molecular models

It is often assumed in cheminformatics that molecules with similar physical structure tend to have similar chemical properties [1]. Based on this, our group has used discrete graphs as a model for the ...
9
votes
1answer
93 views

Is there any recent beginner's reference on materials informatics?

I wonder if anyone might save me several clicks and hours of scrolling and point me to a good recent survey/book on materials informatics to get me acquainted with the field?
14
votes
1answer
222 views

Software recommendations for passivating structures

I am looking for an open-source library that allows to passivate a structure, ideally starting from a xyz-file. QuantumATK provides a function like this. However, this is not an option at the moment. ...
14
votes
2answers
116 views

What is the largest system for which vibrationally resolved electronic spectra have been simulated using ML-MCTDH?

Multi-layer Multi-configuration time-dependent Hartree (ML-MCTDH) is a method widely used for simulation of vibrationally resolved electronic spectra that incorporate the coupling between vibrational ...
12
votes
1answer
83 views

Derivation of logarithmic singularity that causes the Kohn anomaly

The basis of the Kohn anomaly is that a logarithmic singularity at $q=2k_\rm F$ (where $k_\rm F$ is the radius of the Fermi sphere) causes extreme fluctuations of the dielectric function about that ...
11
votes
1answer
83 views

CuO (monoclinic) crystallographic plane and their relaxed surface energy

I want to calculate wulff construction for CuO of space group C2/c. Can any one help me with its crystallographic plane/Miller indices and their corresponding relaxed surface energy? If you can ...