M. Fernandez-Serra

activity

20022020

most citedAnomalous Nuclear Quantum Effects in Ice

138 citations · 194 across the 5 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

3 papers · 1 filter

cond-mat.mtrl-sci2013★ 3 cited

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN) $_{1 - x}$ (ZnO) $_{x}$

Jian Liu, Luana S. Pedroza, Carissa Misch +2

We present total energy and force calculations on the (GaN) $_{1 - x}$ (ZnO) $_{x}$ alloy. Site-occupancy configurations are generated by Monte Carlo (MC) simulations, based on a cluste…

cond-mat.mtrl-sci2011★ 138 cited

Anomalous Nuclear Quantum Effects in Ice

B. Pamuk, J. M. Soler, R. Ramirez +4

One striking anomaly of water ice has been largely neglected and never explained. Replacing hydrogen ( $^{1}$ H) by deuterium ( $^{2}$ H) causes ice to expand, whereas the "normal" isotope…

cond-mat.mtrl-sci2002★ 21 cited

Model Hessian for accelerating first-principles structure optimizations

M. V. Fernandez-Serra, Emilio Artacho, Jose. M. Soler

We present two methods to accelerate first-principles structural relaxations, both based on the dynamical matrix obtained from a universal model of springs for bond stretching and…

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)1−x​(ZnO)x​

Anomalous Nuclear Quantum Effects in Ice

Model Hessian for accelerating first-principles structure optimizations

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN) $_{1 - x}$ (ZnO) $_{x}$