Thesis
Algorithms and computer code for ab initio path integral molecular dynamics simulations
- Abstract:
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This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear quantum effects in ab initio electronic structure calculations of condensed phase systems. This software has an implementation of estimators used to calculate a wide range of static and dynamical properties and of state-of-the-art techniques used to increase the computational efficiency of path integral simulations. i-PI has been designed in a highly modular fashion, to ensure that ...
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Bibliographic Details
- Type of award:
- DPhil
- Level of award:
- Doctoral
- Awarding institution:
- University of Oxford
Item Description
- Language:
- English
- Keywords:
- Subjects:
- UUID:
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uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f
- Deposit date:
- 2017-09-23
Related Items
Terms of use
- Copyright holder:
- More, J
- Copyright date:
- 2015
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