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eQE 2.0: Subsystem DFT beyond GGA functionals

https://doi.org/10.1016/j.cpc.2021.108122

Mi, Wenhui ; Shao, Xuecheng ; Genova, Alessandro ; Ceresoli, Davide ; Pavanello, Michele ( December 2021 , Computer Physics Communications)
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Investigation of the high pressure phase BiS2: Temperature-resolved structure and compression behavior to 60 GPa

https://doi.org/10.1016/j.jallcom.2019.03.023

Kevy, Simone M. ; Nielsen, Morten B. ; Lundegaard, Lars F. ; Ceresoli, Davide ; Chen, Yu-Sheng ; Reardon, Hazel ; Parisiades, Paraskevas ; Bremholm, Martin ( June 2019 , Journal of Alloys and Compounds)

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Thermoelastic properties of α -iron from first-principles

https://doi.org/10.1103/PhysRevB.91.104105

Dragoni, Daniele ; Ceresoli, Davide ; Marzari, Nicola ( March 2015 , Physical Review B)
Phase stability of the SrMnO3 hexagonal perovskite system at high pressure and temperature

https://doi.org/10.1103/PhysRevB.90.214101

Nielsen, Morten Bormann ; Ceresoli, Davide ; Parisiades, Paraskevas ; Prakapenka, Vitali B. ; Yu, Tony ; Wang, Yanbin ; Bremholm, Martin ( December 2014 , Physical Review B)
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

https://doi.org/10.1063/1.4953363

Genova, Alessandro ; Ceresoli, Davide ; Pavanello, Michele ( June 2016 , The Journal of Chemical Physics)
Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

https://doi.org/10.1063/1.4973575

Nielsen, Morten B. ; Ceresoli, Davide ; Jørgensen, Jens-Erik ; Prescher, Clemens ; Prakapenka, Vitali B. ; Bremholm, Martin ( January 2017 , Journal of Applied Physics)