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We investigate the equation of states of the $beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals (vdW) corrections. The atomic structures and equation of states under hydrostatic compressions are studied for pressures up to 100 GPa. We found that the N-N bonds along the minor axis of the ring are more sensitive to the variation of pressure, which indicates that they are potential weak spots in atomic level within a single molecule of $beta$-HMX. Our study suggested that the van der Waals interactions are critically important in modeling this molecular crystal.
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various c
Paramagnetic molecules can show long spin-coherence times, which make them good candidates as quantum bits. Reducing the efficiency of the spin-phonon interaction is the primary challenge towards achieving long coherence times over a wide temperature
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present various r
Electronic and magnetic properties of Ga$_{1-x}$Mn$_{x}$As, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for $x=6.25%$ and $12.5%$ under pressures ranging from 0 to 15 GPa. In agreement with photoem
The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation results and