Computational costs Molecular dynamics 8 Algorithms 6 Chemical bonds 6 Configuration interactions 6 Matrix algebra 6 Quantum chemistry 6 A-density 4 Acid-base equilibria 4 Atomic coordinate 4 Atoms 4 Car-Parrinello molecular dynamics simulations 4 Car-Parrinello simulation 4 Chemical picture 4 Computational methods 4 Configuration interaction method 4 Constant of motion 4 Continuum mechanics 4 Continuum model 4 Continuum solvents 4 Costs 4 Decomposition 4 Density functional theory 4 Dielectric functions 4 Dielectric medium 4 Dynamics 4 Electronic density 4 Electronic structure 4 Electronic structure calculations 4 Electrons 4