206 citations · 771 across the 22 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 206 cited
Point defect modeling in materials: coupling ab initio and elasticity approaches
Céline Varvenne, Fabien Bruneval, Mihai-Cosmin Marinica +1
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated…
cond-mat.stat-mech2013★ 22 cited
Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting
Lingling Cao, Gabriel Stoltz, Tony Lelièvre +2
We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated…