Car-Parrinello molecular dynamics infers all energies and forces using this theory rather than using a force field. For 10 points each:
[10e] Name this ubiquitous approach in quantum chemistry which infers chemical properties by computing functionals on the distribution of electrons per unit volume.
ANSWER: density functional theory [or DFT; prompt on density or electron density or charge density]
[10m] Because it uses no empirical parameters, Car-Parrinello is this type of simulation derived entirely from physical principles. In computational chemistry, this two-word Latin phrase essentially means “lots of ugly math.”
ANSWER: ab initio
[10h] Car-Parrinello MD assigns a fictitiously large value to this real physical constant in an extended Lagrangian that includes kinetic energy of the orbitals. But, to preserve adiabaticity, this quantity is set low enough that the orbital dynamics are much faster than ionic motion.
ANSWER: electron mass [or electronic mass; or mass of the electron; prompt on mass or fictitious mass; prompt on mu or m-sub-e]
<RR, Chemistry>