initio

adv.

在（书的页、章等）的开头，在卷首；

ab initio（拉）从头开始

Ab initio molecular dynamics for liquid metals
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra:  6,8-Dioxabicyclo[3.2.1]octane
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
Ab initio effective core potentials for molecular calculations. II. All〆lectron comparisons and modifications of the procedure
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients