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This program is a real-space density functional theory (DFT) package.
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ACE-Molecule project is opened to anyone who has interests on testing various experimental features.
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# Large-scale calculations
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# main features
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## Large-scale calculations
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ACE-Molecule mainly targets large-scale calculations. You can refer [parallelizaiton test issue page](https://gitlab.com/aceteam.kaist/ACE-Molecule/issues/47)
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# Numerical Approach
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## Numerical Approach
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ACE-Molecule package support two different stencil based approaches (Sinc basis set expansion, finite-difference method). For more details, please refer [this paper](https://aip.scitation.org/doi/abs/10.1063/1.4913569)
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# Pseudopotential and PAW
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## Pseudopotential and PAW
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ACE-Molecule use pseudopotentials or PAW to eliminate cusp-like behavior around nuclear potential.
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You may refer [this paper](https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25106)
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... | ... | @@ -18,12 +19,10 @@ The primary goal of this program is to calculate molecular system within Density |
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# DFT-CI
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Ordinary DFT method contain several well-known problems. In order to solve them,
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# TODO
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## Feature
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unrestricted TDDFT feature
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# TODO list
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## Maintenance
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Build error and assert functions under Util folder
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* unrestricted TDDFT feature
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* Build error and assert functions under Util folder
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# Requirements
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ACE-Molecule depends on following libraries.
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