Tymczak C J, Weber Valéry T, Schwegler Eric, Challacombe Matt
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
J Chem Phys. 2005 Mar 22;122(12):124105. doi: 10.1063/1.1869470.
A translationally invariant formulation of the Hartree-Fock (HF) Gamma-point approximation is presented. This formulation is achieved through introduction of the minimum image convention (MIC) at the level of primitive two-electron integrals, and implemented in a periodic version of the ONX algorithm [E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997)] for linear scaling computation of the exchange matrix. Convergence of the HF-MIC Gamma-point model to the HF k-space limit is demonstrated for fully periodic magnesium oxide, ice, and diamond. Computation of the diamond lattice constant using the HF-MIC model together with the hybrid PBE0 density functional [C. Adamo, M. Cossi, and V. Barone, THEOCHEM 493, 145 (1999)] yields a0=3.569 A with the 6-21G* basis set and a 3x3x3 supercell. Linear scaling computation of the HF-MIC exchange matrix is demonstrated for diamond and ice in the condensed phase.
提出了一种哈特里 - 福克（HF）伽马点近似的平移不变公式。该公式是通过在原始双电子积分层面引入最小镜像约定（MIC）实现的，并在ONX算法的周期性版本[E. 施韦格勒、M. 查拉科姆贝和M. 黑德 - 戈登，《化学物理杂志》106, 9708 (1997)]中实现，用于交换矩阵的线性缩放计算。对于完全周期性的氧化镁、冰和金刚石，证明了HF - MIC伽马点模型向HF k空间极限的收敛性。使用HF - MIC模型结合杂化PBE0密度泛函[C. 阿达莫、M. 科西和V. 巴罗内，《理论化学学报》493, 145 (1999)]计算金刚石晶格常数，在使用6 - 21G*基组和3×3×3超胞时得到a0 = 3.569 Å。展示了在凝聚相中金刚石和冰的HF - MIC交换矩阵的线性缩放计算。
