.png){kind=icon}
返回
Correlation-Consistent Gaussian Basis Sets for Solids Made Simple
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jctc.1c01245.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The rapidly growing interest in simulating condensedphase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis sets commonly used in molecular simulation show significant linear dependencies when used in close-packed solids, leading to severe numerical issues that hamper the convergence to the complete basis set (CBS) limit, especially in correlated calculations. In this work, we revisit Dunning's strategy for construction of correlation-consistent basis sets and examine the relationship between accuracy and numerical stability in periodic settings. We find that limiting the number of primitive functions avoids the appearance of problematic small exponents while still providing smooth convergence to the CBS limit. As an example, we generate double-, triple-, and quadruple-zeta correlation-consistent Gaussian basis sets for periodic calculations with Goedecker- Teter-Hutter (GTH) pseudopotentials. Our basis sets cover the main-group elements from the first three rows of the periodic table. Especially for atoms on the left side of the periodic table, our basis sets are less diffuse than those used in molecular calculations. We verify the fast and reliable convergence to the CBS limit in both Hartree-Fock and post-Hartree-Fock (MP2) calculations, using a diverse test set of 19 semiconductors and insulators.
Keyword:
ZETA-VALENCE QUALITY
AUXILIARY BASIS-SETS
MOLECULAR CALCULATIONS
ELECTRON CORRELATION
PERTURBATION-THEORY
CONDENSED-PHASE
ATOMS ALUMINUM
ENERGIES
STATE
APPROXIMATION
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
引用论文
Self-assembly of five new organic–inorganic hybrids based on two new flexible tricationic templates基于两个新的柔性三阳离子模板的五个新的有机-无机杂化物的自组装
PREAI
分享收藏Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases用于精确计算气相和凝聚相分子系统的高斯基集OAAI
OAAI分享收藏
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations.png)
NATURE CHEMISTRY
NATURE CHEMISTRYIF20.2
PREAI
分享收藏Accurate surface and adsorption energies from many-body perturbation theory来自多体微扰理论的精确表面能和吸附能NATURE MATERIALS
NATURE MATERIALSIF38.5
PREAI
分享收藏
查看更多内容