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23 votes

What are the main computational frameworks used in materials modeling?

Electronic Structure Theory Much of the behavior we observe from molecules/materials arises from electronic interactions. These interactions are fundamentally quantum mechanical as are most of the ...
Tyberius's user avatar
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22 votes
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Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

One mistake you already described is using virtualization. Nothing is more reliable than running your code directly on your hardware, without intermediaries (even when the virtualization software and ...
Camps's user avatar
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19 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

"Are there critical mistakes to avoid when creating a matter modeling workstation (32-128 cores)?" 32-128 is quite a big range since at 128 you'd be limited to non-mainstream chips like the ...
Nike Dattani - No Free Time's user avatar
19 votes

What are the main computational frameworks used in materials modeling?

Monte Carlo In this case there is no one answer, and perhaps no individual best suited to write the full list. I can contribute few words about Monte Carlo methods. What is Monte Carlo? Monte Carlo (...
taciteloquence's user avatar
14 votes

What are the main computational frameworks used in materials modeling?

Force fields These calculations are based on interatomic potentials and lattice energy minimization. As an example, lets take the DREIDING force field. This force field uses general force constants, ...
Camps's user avatar
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13 votes

Frameworks for materials modeling at the mesoscopic scale

I assume when you are asking about mesoscopic modeling you are looking for a scale higher than molecular dynamics and quantum mechanical simulations and a scale smaller than macroscopic finite element ...
Mithridates the Great's user avatar
12 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

I would suggest to stay away from niche solutions and start with one mainstream machine. The most direct reason is that you get much more computing power for the same money if you buy mass-produced ...
Peter - Reinstate Monica's user avatar
11 votes

Are nuclear ab-initio methods related to materials ab-initio methods?

There is a long history of correlation between ab initio calculations for nuclear physics and ab initio calculations for quantum chemistry/materials. Take coupled cluster for example, remembering that ...
Nike Dattani - No Free Time's user avatar
10 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

To invest in new hardware, just to have it crippled by Intel MKL afterwards. This was object of a question I asked here previously. In matter modeling, it's usual for people to compile software ...
ksousa's user avatar
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10 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

Buying an Intel CPU would be one, for sure. (unless you are buying an Ice Lake server) I think the biggest decision to make is to build a CPU box or a GPU box. For atom-centered Gaussian basis set ...
uLoop's user avatar
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9 votes

What are the main computational frameworks used in materials modeling?

Here is a list of molecular/chemistry/materials modeling software packages designed to run on classical computers: VASP, MOLCAS, CFOUR, GAUSSIAN, LAMMPS, CP2K, DIRAC, Turbomole, MOLPRO, ORCA, MRCC, ...
Peter Morgan's user avatar
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9 votes

Frameworks for materials modeling at the mesoscopic scale

Calphad techniques should also be of interest. Calphad is based on thermodynamic models of the Gibbs energy starting from describing the pure elements in gas, liquid and different crystalline ...
Bo Sundman's user avatar
9 votes

Soil Modelling: Getting accurate Thermal Conductivity values

I don't think this is something that you can model accurately in an ab initio manner, as there is no good method for predicting the thermal conductivity of amorphous materials yet, let alone materials ...
wzkchem5's user avatar
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7 votes
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FireWorks for Workflow management or TensorFlow

Tensorflow and FireWorks are different kinds of software. The "workflow management" features of Tensorflow are primarily designed to manage running Tensorflow itself, while FireWorks and ...
Brandon Bocklund's user avatar
7 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

One critical mistake is to invest heavily in GPUs before doing a cost/benefit analysis. A single GPU may cost $2000, which can already get you 2-3 good compute nodes. Many codes (e.g. https://gaussian....
Susi Lehtola's user avatar
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7 votes

Copper FCC structure using ASE (Atomic Simulation Environment) library in python

First, I want to show a general way of checking the minimum bond length of a structure in ASE. Using your structure as an example, you can get the distance matrix in ASE by ...
Shaun Han's user avatar
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6 votes

Soil Modelling: Getting accurate Thermal Conductivity values

Our Method We have created a machine learning model for estimating the thermal conductivity of any soil, which we have made publicly available at soilconductivity.com. Our model is significantly more ...
Sheldonfrith's user avatar
5 votes

What are the types of DMRG?

p-DMRG Perturbatively corrected DMRG by Sheng Guo, Zhendong Li, and Garnet Chan (in 2018). Motivation: DMRG scales poorly with respect to the number of basis functions. the above paper says that DMRG'...
Nike Dattani - No Free Time's user avatar
3 votes

Spacing issues about multiple-layer bcc structure

You might be overlapping the W atoms on the unit cell. Try taking a bulk unit cell of W, creating a slab along the (001) direction with the desired thickness using the VESTA software according to the ...
Amir K's user avatar
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1 vote

Copper FCC structure using ASE (Atomic Simulation Environment) library in python

Since you perform DFT calculations under periodic boundary condition(PBC), you should check your structure carefully. The first two atoms (0, 0, 0) and ...
mjhong's user avatar
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