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Matter Modeling
Phil Hasnip's user avatar
Phil Hasnip's user avatar
Phil Hasnip's user avatar
Phil Hasnip
  • Member for 5 years, 6 months
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  • UK
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About

I am a research software engineer, lecturer, computational physicist and author of the CASTEP software package (www.castep.org). CASTEP is a materials modelling program based on a reformulation of quantum mechanics known as density functional theory.

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27
Why do we have so many DFT codes (softwares)? Are they redundant?
May 14, 2020
20
What are the freely available crystal-structure visualization softwares?
May 15, 2020
18
How should one choose the time step in a molecular dynamics integration?
May 15, 2020
18
What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
Nov 12, 2020
13
Determining Fermi energy in density functional theory
Jan 16, 2022
13
Does the size of atoms influence the speed of DFT calculations when comparing systems with almost the same number of atoms
May 12, 2024
12
I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?
Mar 4, 2022
12
How to calculate the potential in Hubbard-U correction and when to apply it?
Nov 12, 2020
12
Available methods and codes for materials discovery / crystal structure prediction?
Jun 29, 2020
12
In DFT, while studying a system using different exchange-correlation functional approximations, are we expected to check convergence for each method?
May 13, 2020

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Is there an adjective or phrase for trying not to smile at a joke?