Matter Modeling
Phil Hasnip's user avatar
Phil Hasnip's user avatar
Phil Hasnip's user avatar
Phil Hasnip
  • Member for 3 years, 4 months
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  • UK
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I am a research software engineer, 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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All Questions Answers
Score Newest
answer
27
Why do we have so many DFT codes (softwares)? Are they redundant?
May 14, 2020
answer
19
What are the freely available crystal-structure visualization softwares?
May 15, 2020
answer
17
How should one choose the time step in a molecular dynamics integration?
May 15, 2020
answer
15
What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
Nov 12, 2020
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12
Available methods and codes for materials discovery / crystal structure prediction?
Jun 29, 2020
answer
12
Optimization of Gaussian basis sets within the Hartree-Fock Method
Nov 12, 2020
answer
12
Determining Fermi energy in density functional theory
Jan 16, 2022
answer
12
I am considering to purchase a GPU. What calculations would need FP32, and what would need FP64?
Mar 4, 2022
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11
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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11
Is there any relation between static correlation and finite-temperature smearing?
Jan 26, 2021
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Is there an adjective or phrase for trying not to smile at a joke?

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