首页> 外文学位 >Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method.

【24h】

Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method.

机译：在从头开始正交组合原子轨道的方法中引入具有完全相对论能力的基础集。

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

Large simulation cell sizes, relativistic effects, and the need to correctly model excited state properties are major impediments to the accurate prediction of the optical properties of candidate materials for solid-state laser crystal and luminescent applications. To overcome these challenges, new methods must be created to improve the electron orbital wavefunction and interactions. In this work, a method has been developed to create new analytical four-component, fully-relativistic and single-component scalar relativistic descriptions of the atomic orbital wave functions from Grasp2K numerically represented atomic orbitals. In addition, adapted theory for the calculation of the relativistic kinetic energy contribution to Hamiltonian which bypasses directly solving the Dirac equation has been explicated. The orbital description improvements are tested against YAG, YBCO, SnO2 and BiF3. The improvements to the basis set reflect an improvement in both computational speed and accuracy.

机译：大的模拟晶胞尺寸，相对论效应以及对激发态性质进行正确建模的需求，是精确预测固态激光晶体和发光应用候选材料的光学性质的主要障碍。为了克服这些挑战，必须创建新的方法来改善电子轨道的波函数和相互作用。在这项工作中，已经开发了一种方法，可以从用数字表示的原子轨道的Grasp2K创建新的解析四分量，相对论和单分量标量相对论描述。此外，还阐述了绕过直接求解狄拉克方程的哈密顿量相对论动能贡献计算的适用理论。针对YAG，YBCO，SnO2和BiF3测试了轨道描述的改进。基础集的改进反映了计算速度和准确性的提高。

著录项

作者
Thomas, Patrick Ryan.;
展开▼
作者单位

University of Missouri - Kansas City.;

展开▼
授予单位 University of Missouri - Kansas City.;
学科 Condensed matter physics.;Theoretical physics.
学位 M.S.
年度 2014
页码 57 p.
总页数 57
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. An orthogonalized valence orbital approximation in relativistic full-potential linear-combination-of-atomic-orbitals methods [J] . Suzuki S, Ariizumi T Journal of the Physical Society of Japan . 2007,第2期

机译：相对论全势原子轨道线性组合方法中的正交化价轨道近似
2. Molecule intrinsic minimal basis sets.I.Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals [J] . W.C.Lu, C.Z.Wang, M.W.Schmidt, The Journal of Chemical Physics . 2004,第6期

机译：分子固有最小基数集.I。从头算优化的分子轨道的精确解析，基于变形原子的最小基数轨道
3. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? [J] . Frank Neese, Edward F. Valeev Journal of chemical theory and computation: JCTC . 2011,第1期

机译：重新审视基本集合的原子自然轨道方法：用于显式相关和常规相关的从头算方法的鲁棒系统性基础集？
4. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals:The Jacobi ladder [C] . Cecilia Coletti, Vincenzo Aquilanti, Federico Palazzetti Molecular Electronic Structure conference . 2019

机译：超越正交多项式作为原子和分子轨道膨胀基集：雅各梯
5. Electronic Structure of Three Center Two Electron Bonds in Boron Rich Materials: A Study of Molecules, Crystals, and Amorphous Solids Using the Ab Initio Orthogonalized Linear Combination of Atomic Orbitals Method [D] . Sexton, Joshua Ray. 2020

机译：三中心两种电子键的电子结构富含材料：使用AB初始正交的原子轨道方法的AB初始线性组合研究分子，晶体和无定形固体的研究
6. Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources [O] . Rebecca Sure, Dr. Jan Gerit Brandenburg, Prof. Stefan Grimme 2016

机译：大分子和周期系统的小原子轨道基础集第一性原理量子化学方法：误差源的临界分析
7. An Orthogonalized Valence Orbital Approximation in Relativistic Full-Potential Linear-Combination-of-Atomic-Orbitals Methods [O] . Suzuki Shugo, Ariizumi Toshihiro 2007

机译：相对论全势原子轨道组合的正交化价轨道逼近
8. Self-Consistent Numerical-Basis-Set Linear-Combination-of-Atomic-Orbitals Model for the Study of Solids in the Local Density Formalism. [R] . Zunger, A., Freeman, A. J. 1976

机译：局部密度形式中固体研究的自洽数值基集线性组合原子 - 轨道模型。

Introduction of a fully relativistic capable basis set in the ab initio orthogonalized linear combination of atomic orbitals method.

摘要

著录项

相似文献

相关主题

期刊订阅