Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to la

• 作 者: DE LA PIERRE Marco ORLANDO Roberto FERRABONE Matteo ZICOVICH-WILSON Claudio M. DOVESI Roberto
• 机 构: Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centr
• 出 处: Science China(Chemistry)
• 发表日期: 2014年10期
• 关键词: symmetry allocation Orbital Atomic crystalline matrices illustrate silica runnin

Symmetry can dramatically reduce the computational cost(running time and memory allocation) of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices(overlap, Fock and density) in the Atomic Orbital(AO) basis are avoided and a direct transformation from the packed AO to the SACO(Symmetry Adapted Crystalline Orbital) basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. We here illustrate the effectiveness of this scheme, following recent advancements in the CRYSTAL code, concerning memory allocation and direct basis set transformation. Quantitative examples are given for large unit cell systems, such as zeolites(all-silica faujasite and silicalite MFI) and garnets(pyrope). It is shown that the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Orbitals in the cell can be run with a hybrid functional on a single core PC with 500 MB RAM in about 8 h.

Symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one- and two-electron integrals, diagonalization of the Fence matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the SACO (Symmetry Adapted Crystalline Orbital) basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. We illustrate the effectiveness of this scheme, the following recent advancements in the CRYSTAL code, concerning memory allocation and direct basis set transformation. Quantitative examples are given for large unit cell systems, such as zeolites (all-silica faujasite and silicalite M FI) and garnets (pyrope). It shows the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Orbitals in the cell can be run with a hybrid functional on a single core PC with 500 MB RAM in about 8 h .