用于电子脱附、附着和激发问题的相对论三阶代数图构造理论
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problems
AI总结：
本研究提出基于四分量Dirac-Coulomb哈密顿量的相对论三阶ADC(3)方法，可计算电离势、电子亲和能与激发能，经基准验证与实验吻合良好，且在重元素性质计算上比运动方程耦合簇方法更具计算优势。
摘要：
我们提出了一种基于四分量（4c）Dirac-Coulomb（DC）哈密顿量的高效相对论三阶代数图构造[ADC(3)]方法的理论与实现，用于计算电离势（IP）、电子亲和能（EA）和激发能（EE）。我们在原子和分子体系上开展了IP、EA和EE的基准计算，以评估新开发的四分量相对论ADC(3)方法的准确性，结果显示其与现有实验数据吻合良好。4c-ADC(3)哈密顿量的厄米性结合波函数的微扰截断，相比标准的运动方程耦合簇方法具有显著的计算优势，尤其在性质计算方面。通过计算重元素的振子强度和激发态偶极矩，进一步证明了该方法适用于性质计算。
英文摘要：
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization potentials (IP), electron affinities (EA), and excitation energies (EE). Benchmarking calculations for IP, EA, and EE were performed on both atomic and molecular systems to assess the accuracy of the newly developed four-component relativistic ADC(3) method. The results show good agreement with the available experimental data. The Hermitian nature of the 4c-ADC(3) Hamiltonian, combined with the perturbative truncation of the wave function, offers significant computational advantages over the standard equation-of-motion coupled-cluster approach, particularly for property calculations. The method's suitability for property calculations is further demonstrated by computing oscillator strengths and excited-state dipole moments for heavy elements.
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