First-principle optimal local pseudopotentials construction via optimized effective potential method

摘要: The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on material’s electron state. LPP usually extracted from solid-state theory calculations, thereby it difficult to assess its transferability cases involving very different chemical environments. Here, we reveal fundamental relation between the first-principles norm-conserving (NCPP) and LPP. On basis this relationship, demonstrate be constructed optimally NCPP for large number elements using optimized effective potential method. Specially, our provides unified scheme constructing assessing within framework pseudopotentials. Our practice reveals existence valid with high may strongly depend element.