Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso (Q525743)
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| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso |
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Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso (English)
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5 May 2017
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finite-temperature orbital-free density functional theory
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electronic structure
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ab-initio molecular dynamics
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non-interacting free energy
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exchange-correlation free energy
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