Smart energy models for atomistic simulations using a DFT-driven multifidelity approach.

Mihai-Cosmin Marinica

Luca Messina Alessio Quaglino Alexandra Goryaeva Mihai-Cosmin Marinica Christophe Domain Nicolas Castin Giovanni Bonny Rolf Krause Smart energy models for atomistic simulations using a DFT-driven multifidelity approach. 2018 abs/1808.06935 CoRR http://arxiv.org/abs/1808.06935 db/journals/corr/corr1808.html#abs-1808-06935

Manuel Athènes Mihai-Cosmin Marinica Free energy reconstruction from steered dynamics without post-processing. 7129-7146 2010 229 J. Comput. Phys. 19 https://doi.org/10.1016/j.jcp.2010.06.003 db/journals/jcphy/jcphy229.html#AthenesM10

Manuel Athènes Giovanni Bonny Nicolas Castin Christophe Domain Alexandra Goryaeva Rolf Krause Luca Messina Alessio Quaglino