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السلام عليكم ورحمة الله تعالى وبركاته


Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to SiO2

Volume 59 » Issue 10
http://link.aps.org/doi/10.1103/PhysRevLett.59.1136

High-pressure x-ray- and neutron-diffraction studies of BaF2: An example of a coordination number of 11 in AX2 compounds

Phys. Rev. B 52, 13247–13256
http://prb.aps.org/abstract/PRB/v52/i18/p13247_1
Rev. Mod. Phys. 64, 1045–1097

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

http://rmp.aps.org/abstract/RMP/v64/i4/p1045_1