19
votes
Accepted
Choice of coordinate system for geometry optimization
You may want to have a look at this paper:
"Geometry optimization made simple with translation and rotation coordinates"
https://aip.scitation.org/doi/10.1063/1.4952956
This is not a ...
- 9,076
14
votes
How to calculate the computational time required for a MD simulation
The simulation speed and efficiency depends on the hardware and software that you use. Things that you should keep in mind are,
Every computer is unique in its ability. So only someone with access to ...
- 2,613
13
votes
Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields
We performed some timing benchmarks as part of our recent paper, albeit not on molecular dynamics:
"Assessing conformer energies using electronic structure and machine learning methods" Int ...
- 9,045
11
votes
How to calculate the computational time required for a MD simulation
Short answer: Do a short test run for performance estimates. Once you're familiar with a specific hardware/software combination, you may be able to estimate based on the size of the system, but the ...
- 2,027
9
votes
What's the best way to compare two DFT codes?
There are many options to answer your question.
Just to compare the computation time, the first condition is to run the simulations with the same hardware i.e. in the same system (two different set-...
- 22.3k
8
votes
Accepted
Which software is good with generally contracted basis sets?
General vs segmented contraction
Unless one is using a fully decontracted a.k.a "primitive" basis set, one uses contracted Gaussian-type orbitals (cGTOs), which are given as a linear ...
- 18k
8
votes
Which software is good with generally contracted basis sets?
Integral Screening
It is possible to place upper bounds on integrals based on the Cauchy-Schwartz inequality:
$$
\left( a a | b b \right) \ge \left( a c | b d \right)
$$
If the first integral is ...
- 1,643
6
votes
Which software is good with generally contracted basis sets?
MOLPRO
Continuing Susi's excellent benchmarking for $\ce{Zn}$ and $\ce{Zn_2}$, MOLPRO 2012 gives for $\ce{Zn}$:
...
- 33.6k
6
votes
What's the best way to compare two DFT codes?
What's the best way to compare two DFT codes?
I assume here the DFT means Kohn-Sham density functional theory (KS-DFT). The central task of KS-DFT is to solve the following Kohn-Sham equation (atomic ...
- 14.9k
6
votes
Benchmarking Monte Carlo simulations of polymers
Alot of the early pioneering in Monte Carlo (MC) moves were done initially using lattices. While I am not directly aware of places to look for benchmarks, the pioneers in the 90's for Monte Carlo ...
- 1,040
5
votes
Case study: KPOINT and band parallelization in Quantum ESPRESSO
I don't know for certain, but a fairly general model of the time taken $T(N)$ for a parallel calculation on $N$ processes is,
$T(N) = S + \frac{P}{N} + C(N-1)$
where $S\geq 0$ is the serial part of ...
- 6,647
2
votes
Choice of coordinate system for geometry optimization
See our paper from 2006 and references therein:
IJQC2006.
M. Swart and F.M. Bickelhaupt, "Optimization of strong and weak coordinates", Int. J. Quant. Chem. 2006, 106, 2536-2544
In this ...
- 1,034
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