Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory Hydrostatic and uniaxial compression studies of 1,3,5-triamino-2,4,6-trinitrobenzene using density functional theory with van der Waals correctionThe influence of pressure on the thermodynamic, structural, and elastic properties of the 1,3,5triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T ¼ 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for the exchange-correlation part of total energy, and ultrasoft pseudopotentials. The equilibrium unit cell parameters, the cold compression curve in the pressure range of 0-50 GPa and the sound speeds are computed. The effect of finite pressure on the molecular structure of TATB is elucidated from the analysis of relative changes in the intra-and intermolecular geometrical parameters. For the first time, the full set of elastic constants of this crystal at zero and non-zero pressures is determined from ab initio calculations. The resulted structural, elastic, and acoustic properties of TATB are shown to be in a good agreement with available experimental and theoretical data. V C 2015 AIP Publishing LLC. [http://dx.