38 votes

Is there a free package with robust CASSCF functionality?

OpenMOLCAS I'm surprised that the other two answers were given without yet any mention of OpenMOLCAS yet! There is a recent paper[1] about it for which I happen to be one of the many co-authors. ...
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32 votes

What is a good programming language for matter modeling?

Julia The answers above allude to what some call the "two-language problem". In materials science it takes the form of writing your code in Fortran for speed, and writing an interface to it ...
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31 votes

What is a good programming language for matter modeling?

Fortran A large part of materials modelling involves density functional theory and molecular mechanics. From this compilation of quantum chemistry software, the most widely used programming language ...
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30 votes

Which Linux distribution is best for Matter Modeling?

There isn't a silver bullet for this, so in my humble opinion there isn't a "best" Linux distribution for this. Just as Kali is not "the best" for security and Scientific Linux is also not advertised ...
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  • 879
29 votes

What are some recent developments in density functional theory?

2006 (Grimme): Double hybrid functionals The timeline of milestones you have given, includes a hybrid functional called B3LYP, which mixes a Hartree-Fock exchange functional with a GGA exchange-...
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28 votes

Is there a free package with robust CASSCF functionality?

ORCA ORCA (forum). It is fully featured, efficient, and free for academics. The input is straightforward: ...
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27 votes

What are some recent developments in density functional theory?

2015 (Sun et al.): SCAN functional The SCAN meta-GGA functional is an extension of the popular PBE GGA [1] and the TPSS [2] and revTPSS [3] meta-GGAs, SCAN adheres to all 17 known exact XC ...
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24 votes

What is a good programming language for matter modeling?

Julia Okay, I have to add Julia. Everyone is saying Fortran or Python, and I love them both, but they both have issues. Fortran is easy for a compiled language to write, but I still have ...
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  • 4,066
24 votes
Accepted

Supercomputers around the world

Canada: Compute Canada Before Compute Canada (Antiquity) Supercomputing in Canada began with several disparate groups: 1997: MACI (Multimedia Advanced Comp. Infrastructure) is formed from Alberta ...
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23 votes

What is a good programming language for matter modeling?

It depends on what you want to do I'll go first. For context: I do mostly Monte Carlo simulations, especially quantum Monte Carlo. My work has focused on spin systems, using techniques like the ...
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23 votes

What are the types of charge analysis?

Bader charge analysis In Bader's theory of Atoms in Molecules, we partition a molecule into "atoms" which are separated from each other by surfaces of minimum charge density:                 ...
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22 votes

What are some recent developments in density functional theory?

2013: Density-Corrected DFT (DC-DFT) The goal of Density-Corrected DFT (DC-DFT) is not only to get better accuracy but also to understand and correct the true error in the functional approximation.[1,...
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  • 229
22 votes

What are some recent developments in density functional theory?

Dispersion corrected methods (2007/2010) Lots of answers already, I would say the main ones are covered. However, in the spirit of the question, I don't think anyone has done dispersion corrections ...
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22 votes

What is a good programming language for matter modeling?

Python @taciteloquence has already mentioned Python for data analysis and visualization, but let me add one more angle: automation. Simulation nowadays often means high-throughput, automated ...
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  • 1,648
22 votes

What are the types of charge analysis?

Just to add to the discussion: Mulliken charges are flawed in many aspects, but we know how and why, and therefore we accept its use, since it is simple and easily computed. But very dependent on the ...
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  • 751
21 votes
Accepted

What are the common acronyms in Materials Modelling?

I will start with acronyms for coupled-cluster, and someone else might answer with acronyms for basis sets or for functionals or for many body perturbation theory or for composite approaches or for ...
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21 votes

What software will allow me to combine two images?

Blender I usually do 3D images with molecules using Blender. You can export your molecule 3D model with a chemistry visualization program (such as vmd or jmol) into Blender (I usually do it using OBJ ...
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20 votes

What are some recent developments in density functional theory?

2004 (Yanai et al.): Range separation Often, the source of DFT improvement comes from Hartree-Fock as is also obvious from the answer involving double hybrid functionals. So too it is with range-...
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  • 4,066
20 votes

Supercomputers around the world

USA: Facilities funded by NSF XSEDE (Extreme Science and Engineering Discovery Environment) XSEDE (pronounced like "exceed") provides access to both computational resources and trainings on ...
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19 votes

What is a good programming language for matter modeling?

It depends on what you want to do I think one major question that needs to be asked is "What do you want to do?". Develop new quantum chemistry codes? Use them more efficiently? Automate ...
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  • 611
19 votes

What is a good programming language for matter modeling?

It depends on what you want to do It depends on what you want to do. As a couple of others have pointed out, many of the computer programs used in computational chemistry and theoretical solid state ...
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  • 808
19 votes

What are some recent developments in density functional theory?

1993 (Becke): Hybrid Functionals Axel D. Becke introduced the adiabatic-connection model, which allows for mixing of DFT exchange and Fock-like exchange via the formula $$ E_{\text{x}} = a \cdot E^{\...
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  • 1,603
19 votes

What are the types of charge analysis?

Hirshfeld / CM5 (Charge Model 5) My main interest is in explaining CM5 charges, but to do that it's necessary to briefly explain what Hirshfeld charges are. Hirshfeld charges are obtained as: $$q_X=...
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19 votes

What are the types of DFT?

CDFT: Current DFT Current DFT is defined via the generalized Hohenberg-Kohn theorem (HKT), which extends the traditional HKT to account for the effect of magnetic fields. The generalized HKT says that ...
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19 votes

What are the pitfalls for new users of DFT?

Use of outdated methods Susi Lehtola has given a good answer, to which I would add: Do not use outdated methods. The fact that B3LYP/6-31G* calculations$^1$ are fast and ubiquitous is exactly zero ...
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  • 1,603
19 votes
Accepted

Tools for high-throughput DFT studies?

As previously stated, arguably the most mature and widely used set of tools is currently a combination of Pymatgen, FireWorks, Custodian, and Atomate (which is built upon the prior three Python ...
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  • 6,942
19 votes

What software will allow me to combine two images?

VMD can load STL files in text (ASCII) format. Here's how I produced the image below: Downloaded STL file of teapot from Wikipedia. This STL file is in binary format, so I used MeshLab to convert it ...
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18 votes

What are some recent developments in density functional theory?

1995 (Casida): TD-DFRT Time-Dependent Density Functional Response Theory is a linear response formulation of TDDFT for the calculation of excitation energies and corresponding transition amplitudes, ...
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  • 736
18 votes

What software is available to do molecular dynamics on Windows?

LAMMPS LAMMPS provides pre-compiled Windows binaries. You can download them here.
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  • 476
18 votes
Accepted

Which Linux distribution is best for Matter Modeling?

Fedora Susi Lehtola's answer makes some good points, and I will elaborate on two of them: The Linux distributions mentioned in your question, which cater to specific communities (e.g. Scientific ...
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