[HTML][HTML] Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory
We present an implementation in a linear-scaling density-functional theory code of an
electronic enthalpy method, which has been found to be natural and efficient for the ab initio
calculation of finite systems under hydrostatic pressure. Based on a definition of the system
volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G.
Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)]
electronic enthalpy method, which has been found to be natural and efficient for the ab initio
calculation of finite systems under hydrostatic pressure. Based on a definition of the system
volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G.
Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)]