First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices
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DOI: 10.1016/j.cplett.2019.01.008
Abstract: Abstract To assess the performance of our implemented first principles isothermal-isobaric centroid molecular dynamics (CMD) we performed Born-Oppenheimer (BO) CMD simulations in the NPT ensemble for high pressure ices (HPIs) VIII, VII, and X at… read more here.
Keywords: isothermal isobaric; first principles; principles isothermal; isobaric centroid ... See more keywords