Questions tagged [one-topic-per-answer]

Special tag for certain big-list questions. Answers should only go into detail about one specific topic related to the question. The original question will often present a template format for submitting answers.

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43 votes
16 answers
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What are some recent developments in density functional theory?

In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996: $$\...
Thomas's user avatar
  • 8,952
45 votes
10 answers
9k views

What are the types of charge analysis?

I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
DGKang's user avatar
  • 890
28 votes
3 answers
3k views

How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python

I just saw I am a beginner in Density Functional Theory. What are some resources that could help me to learn the basics? and it reminded me that few years ago I'd asked How can I calculate the charge ...
uhoh's user avatar
  • 1,904
20 votes
3 answers
2k views

What are the types of ab initio Molecular Dynamics?

I am new to the world of Molecular Dynamics, and am curious to know exactly what is considered to be an ab initio Molecular Dynamics (AIMD) method, and how do they work? The seminal work by Roberto ...
epalos's user avatar
  • 4,739
44 votes
14 answers
7k views

Supercomputers around the world

For a matter modelling person, the most valuable resource is computing power. For many of us, computing power at hand limits the scale of problems we can solve. There are many national supercomputing ...
Thomas's user avatar
  • 8,952
32 votes
6 answers
4k views

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 ...
Nike Dattani's user avatar
  • 34.7k
25 votes
4 answers
1k views

Mathematical expression of SCAN (Strongly Constrained and Appropriately Normed) constraints in DFT

(This question is originally posted on physics stackexchange, but someone suggested me to post on this site, so there you go) I'm compiling the mathematical expression of SCAN (Strongly Constrained ...
Firman's user avatar
  • 893
24 votes
2 answers
450 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_{\...
schneiderfelipe's user avatar
34 votes
9 answers
1k views

Is there a free package with robust CASSCF functionality?

Among free software packages, which one has robust CASSCF functionality? The FCI solver can be implemented in either way, e.g., direct solver, DMRG, etc.
Yingzhou Li's user avatar
  • 1,076
22 votes
6 answers
4k views

What software is available to do molecular dynamics on Windows?

Is there a Windows-based molecular dynamics simulation software which is easy to use?
Papia Chowdhury's user avatar
21 votes
4 answers
2k views

What are the types of bond orders?

I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software Multiwfn. It happens that ...
Camps's user avatar
  • 22.9k
18 votes
3 answers
399 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?...
Nike Dattani's user avatar
  • 34.7k
17 votes
2 answers
685 views

What are the types of pseudopotentials?

I would like to know what are the different types of pseudopotentials, the pro and cons, and what properties can/cannot be calculated with them?
Camps's user avatar
  • 22.9k
13 votes
3 answers
563 views

What are the types of Quantum Monte Carlo?

Similar to: What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT? What are the ...
Nike Dattani's user avatar
  • 34.7k
13 votes
5 answers
2k views

What are some cloud services for computing?

A group of researchers in my university (including me), started to study the possibility to move to cloud computing services in order to run our simulations. The simulation areas include condensed ...
Camps's user avatar
  • 22.9k
39 votes
13 answers
3k views

What is a good programming language for matter modeling?

What is a good programming language for matter (e.g. molecular or materials) modeling? Since this is a broad field, I don't expect there to be only one answer.
taciteloquence's user avatar
27 votes
9 answers
5k views

Which Linux distribution is best for Matter Modeling?

In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...
ksousa's user avatar
  • 4,088
24 votes
0 answers
482 views

What are the tools available for point defects calculations? [closed]

It would be appreciated if you could explain one of the tools below (or another tool not listed), in the format used here (for example): What software will allow me to combine two images? What ...
Franksays's user avatar
  • 501
19 votes
5 answers
1k 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 ...
Nike Dattani's user avatar
  • 34.7k
21 votes
5 answers
4k views

What software will allow me to combine two images?

I have seen in many presentations and publications, things like a human on a molecule (for example). What software can do this? It's for a presentation I'm doing.
Savir's user avatar
  • 1,051
11 votes
1 answer
186 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 ...
Nike Dattani's user avatar
  • 34.7k
21 votes
4 answers
2k views

What are the pitfalls for new users of DFT?

This question is inspired from a post in another SE. Many users these days use density functional theory codes as 'black boxes' and hence its natural to expect that they would have made many mistakes ...
Thomas's user avatar
  • 8,952
13 votes
1 answer
208 views

Semi-empirical software for bands calculations

In Semiconductor Physics, one of the main parameters of interest is the band gap. It is known that, in DFT, there are functionals that underestimate it. I came across the MOPAC program, a semi-...
Camps's user avatar
  • 22.9k
10 votes
4 answers
795 views

Tools for electronic transport calculations

Electronic transport calculations play an important role in device simulation. What tools can do electronic transport calculation? I am familiar with TranSIESTA (a module of SIESTA program) and ...
Camps's user avatar
  • 22.9k
17 votes
5 answers
1k views

What are some open-source all-electron DFT alternatives to Wien2K?

Since the beginning of the century, Wien2K has proven to be a very powerful player in computational condensed matter and materials physics. Wien2K is an all-electron periodic DFT code based on the ...
epalos's user avatar
  • 4,739
17 votes
6 answers
540 views

What are the common acronyms in Materials Modelling?

Many abbreviations are used in Materials Modelling. For example, we have DFT (density functional theory/discrete Fourier transform), TST (transition state theory) and MD (molecular dynamics). Which ...
TheSimpliFire's user avatar
15 votes
3 answers
199 views

Candidate structures for global minimum determination

What are the best packages that can generate candidate structures for quantum chemical optimization (DFT or CCSD) to find the global minimum? I am working on the gas-phase small inorganic clusters (...
Somnath Bhowmick's user avatar
14 votes
1 answer
585 views

Suggestions for a good crystal structure visualization workflow

Following up on this question about freely available crystal structure visualization codes, I wish to know what procedures people follow from start to finish in preparing images of their materials for ...
Hitanshu Sachania's user avatar
12 votes
2 answers
2k views

What software can be used to do QTAIM analysis?

I have a rather general question of what software packages exist to do Quantum Theory Atom in Molecule (QTAIM) analysis of periodic and non-periodic systems. Working with Gaussian I have previously ...
Tristan Maxson's user avatar
11 votes
1 answer
309 views

What are the types of Quantum Molecular Dynamics (QMD)?

In similar spirit to recent questions on Quantum Monte Carlo, ab-initio Molecular Dynamics, types of SCF, and others, I would like to ask: What are the types of Quantum Molecular Dynamics (QMD)? As I ...
epalos's user avatar
  • 4,739
8 votes
1 answer
423 views

How do the various programs read or write integrals in FCIDUMP format?

The FCIDUMP format was created by Peter Knowles and Nick Handy circa 1989 and now allows many electronic structure software packages to interact with each other. ...
Nike Dattani's user avatar
  • 34.7k
21 votes
5 answers
2k views

Tools for high-throughput DFT studies?

High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials innovation. It involves ...
Thomas's user avatar
  • 8,952
21 votes
1 answer
262 views

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 ...
Jack's user avatar
  • 14.9k
19 votes
2 answers
453 views

Special quasirandom structures vs virtual crystal approach

What are the advantages and disadvantages in using special quasirandom structures (SQS) vs virtual-crystal approximation (VCA) to simulate electronic properties of disordered alloys? You do not need ...
Camps's user avatar
  • 22.9k
15 votes
3 answers
1k views

Is there a simple free working code that implements Hartree–Fock or DFT?

Is there somewhere in the internet a good simple free working code (with a minimal number of lines in its presentation) that implements a calculation of eigenvalues with Hartree–Fock (or DFT) ...
SFriendly's user avatar
  • 877
15 votes
3 answers
284 views

What ab initio methods are better suited to modelling disorder in materials?

In contrast to the perfect periodic bulk materials, now computational approaches are moving towards modeling ‘real’ materials or solid solutions with dopants, dislocations, grain boundaries, and ...
Achintha Ihalage's user avatar
15 votes
1 answer
288 views

What are the ways to add dynamic correlation to an MCSCF wavefunction?

We recently learned about the many types of MCSCF, which treat "static" electron correlation. There are then many ways to treat further "dynamic" electron correlation to try and ...
Nike Dattani's user avatar
  • 34.7k
14 votes
1 answer
283 views

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) ...
Jack's user avatar
  • 14.9k
14 votes
1 answer
286 views

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 ...
Xiaoming Wang's user avatar
13 votes
3 answers
369 views

Are there any codes to study magnetic materials?

I have used a few codes for studying magnetic materials (specifically core-shell nanoparticles with an AFM shell and an FM core). These are: Vampire: For the calculation of curie temperature via ...
Anoop A Nair's user avatar
  • 4,458
12 votes
3 answers
2k views

How can I submit jobs to an HPC scheduler?

It is my first time trying to use an HPC system and I am a bit overwhelmed. I have gone through a course on using HPC systems on Coursera and have a basic idea about using Linux. Could you guys tell ...
Parmeet Singh EP 066's user avatar
10 votes
3 answers
575 views

Which DFT functional should I use to simulate spectra of pesticides?

I am mainly searching for functionals to calculate spectra of pesticides. I found the benchmark test from Goerigk and Grimme$^1$, but don't understand which of the functionals suits my purpose the ...
Till's user avatar
  • 589
10 votes
4 answers
2k views

Codes for post-processing Gaussian cube files?

I have generated MOs of a molecular system and I need to recreate its electronic density via $\rho(r)=\sum_{A_i}|\psi_i(\mathbf{r})|^2$ where $A$ is a set of occupied MOs. I am trying to do this via ...
mykd's user avatar
  • 2,282
9 votes
4 answers
520 views

What programs can do electron integrals and SCF calculations with more than one CPU?

Similar to this question which asks for each answer to provide one software that can do CASSCF: I am interested in software that can do integrals, SCF (Hartree-Fock), and the integral transformation, ...
Eugene Chybisov's user avatar
9 votes
1 answer
2k views

How can we calculate the Gibbs free energy from first principles?

I am trying to calculate the Gibbs free energy for a bulk material. Since DFT ground state calculations give the energy at 0K, a temperature dependent part has to be added in this to obtain correct ...
Shahid Sattar's user avatar
9 votes
1 answer
134 views

What software can do RNA secondary structure prediction?

This question is a follow-up to this previous question. I have learnt there that there are reasonable ways to predict RNA tertiary structure. Here I inquire about how to predict RNA secondary ...
rokamama's user avatar
  • 235
9 votes
1 answer
116 views

What software is a software for RNA tertiary structure prediction?

It seems that the prediction of protein folding is a pretty advanced area. Are there options based on some GDT-like measure? For me, it has relevance in connection with the origin of life (cf. RNA ...
rokamama's user avatar
  • 235
9 votes
2 answers
340 views

What packages exist for building quantum Monte Carlo simulations of spin or Hubbard Hamiltonians?

What packages exist that can help someone, especially a new masters/PhD student get started with QMC on spin or Hubbard systems? As an example, for writing a stochastic series expansion QMC program ...
taciteloquence's user avatar
9 votes
1 answer
118 views

Package for computing properties of excited vibrational states

We're starting to develop some calculations of the hyperfine parameters (electric field gradient, spin-rotation coupling, spin-spin coupling) with CFOUR, and we reached a limitation of the public ...
Patrick's user avatar
  • 99
7 votes
3 answers
519 views

Open source FCI solvers for exact diagonalization of the many-electron Hamiltonian

What open source solvers (according to the generally accepted Open Source Definition i.e. licensed under a valid open source license) are available for full configuration interaction calculations? ...
Susi Lehtola's user avatar
  • 18.4k