Recent advances in first principles computations in materials research

摘要: The growing need to understand factors that govern the properties of materials, rapid strides in theory, and wide availability scientific software computing resources has lead an explosion theoretical computational studies materials. While several classes materials modeling methods have reached high levels maturity, first principles (the focus this special issue) occupy a place today’s portfolio computations. In its most general form, brand computations—also referred as ab initio computations—involves solution quantum mechanical equations for complex many-nuclei, manyelectron systems. fundamental nature essentially parameter-free paradigm makes approach extremely versatile, allowing high-fidelity treatment very class at any level dimensionality. Approximations perforce be made render these computations tractable. One approximations relates mapping true (formidable) interacting system (moving field nuclei other external potentials) equivalent (manageable) noninteracting many-electron nuclei, potentials, potential represents electron‐electron interactions). This transformation non-interacting one, possibility expressing part interaction (as well all properties) functional