Metal, heavy, density principle

Preceding discussions (in this chapter and Chapter 8) relate to problems attending the measurement of propagation rates in heavy-metal azides. The alternative of calculating the maximum, steady-state detonation rates in these azides from first principles is not well established. Nevertheless, a one-dimensional thermohydrodynamic model does exist which can yield reasonable values for detonation properties (velocity, pressure, product density and composition, particle velocity, etc.) [113-119]. 

The Amsterdam Density Functional package (ADF) is software for first-principles electronic structure calculations (quantum chemistry). ADF is often used in the research areas of catalysis, inorganic and heavy-element chemistry, biochemistry, and various types of spectroscopy. ADF is based on density functional theory (DFT) (see Chapter 2.39), which has dominated quantum chemistry applications since the early 1990s. DFT gives superior accuracy to Hartree-Fock theory and semi-empirical approaches, especially for transition-metal compounds. In contrast to conventional correlated post-Hartree-Fock methods, it enables accurate treatment of systems with several hundreds of atoms (or several thousands with QM/MM)." ... 

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