Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves.
Sagarmoy MandalNisanth N. NairPublished in: J. Comput. Chem. (2020)
Keyphrases
- molecular dynamics
- efficient computation
- free energy
- chemical reactions
- three dimensional
- chemical reaction
- high performance computing
- computational efficiency
- belief propagation
- scientific data
- upper bound
- protein folding
- posterior distribution
- fixed point
- competitive learning
- higher order
- approximate inference
- markov random field
- fluid flow
- dynamic programming
- data management
- probability distribution