Visualizing Complex-Valued Molecular Orbitals

Al-Saadon, Rachael; Shiozaki, Toru; Knizia, Gerald

doi:10.1021/acs.jpca.9b01134

Cited by 16 publications

(22 citation statements)

References 42 publications

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“…A direct visualization of the complex‐valued molecular orbitals has been proposed by Al‐Saadon et al . [ASSK19]. The schematic molecular representations including ball‐and‐sticks or van der Waals surface representations [KKL ∗ 15] provide an overview of the molecular structures.…”

Section: Related Workmentioning

confidence: 99%

Visual Analysis of Electronic Densities and Transitions in Molecules

Masood

Thygesen

Linares

et al. 2021

Computer Graphics Forum

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The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph‐theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems.

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Section: Related Workmentioning

confidence: 99%

Visual Analysis of Electronic Densities and Transitions in Molecules

Masood

Thygesen

Linares

et al. 2021

Computer Graphics Forum

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“…Recent work by Al‐Saadon et al has explored some aspects of plotting complex‐valued orbitals . To illustrate how to plot complex, two‐component orbitals we first show the NTOs for excitations in an atomic system using a relativistic X2C‐TDHF calculation on a mercury atom using the SARC‐DKH2 basis .…”

Section: Visualizing Excitation Properties In Complex Two‐component Frameworkmentioning

confidence: 99%

Natural transition orbitals for complex two‐component excited state calculations

Kasper

2020

J Comput Chem

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While the natural transition orbital (NTO) method has allowed electronic excitations from time-dependent Hartree-Fock and density functional theory to be viewed in a traditional orbital picture, the extension to multicomponent molecular orbitals such as those used in relativistic two-component methods or generalized Hartree-Fock (GHF) or generalized Kohn-Sham (GKS) is less straightforward due to mixing of spincomponents and the inherent inclusion of spin-flip transitions in time-dependent GHF/GKS. An extension of single-component NTOs to the two-component framework is presented, in addition to a brief discussion of the practical aspects of visualizing two-component complex orbitals. Unlike the single-component analog, the method explicitly describes the spin and frequently obtains solutions with several significant orbital pairs. The method is presented using calculations on a mercury atom and a CrO 2 Cl 2 complex. K E Y W O R D S generalized Hartree-Fock, generalized Kohn-Sham, natural transition orbitals, relativistic methods, TDDFT, two-component electronic structure method

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“…During the last decade, significant progress has been made in extending conventional bound state electronic structure methods to treatment of resonances using non-Hermitian quantum mechanics techniques, e.g. using exterior complex scaling 12,13 or complex absorbing potential (CAP) approaches [14][15][16][17][18][19][20][21][22][23][24] . CAP provides a practical tool for extending an electronic structure method to treatment of metastable electronic states by augmenting electronic Hamiltonian with a purely imaginary absorbing potential:…”

Section: Introductionmentioning

confidence: 99%

“…, where E R and Γ yield estimates of the resonance position and width, respectively. The electronic structure methods combined with CAP technique include, but are not limited to, equation-of-motion coupled-cluster with singles and doubles excitations, EOM-CCSD [20][21][22]26 , adiabatic diagrammatic construction, ADC 14 , configuration interaction 16,17 and symmetry-adapted-cluster configuration interaction 18 , multiconfigurational perturbation theory 23,24 , and density functional theory 19 . While the approaches show promising results in computing resonance position and width, there are still remaining challenges.…”

Section: Introductionmentioning

confidence: 99%

Feshbach projection XMCQDPT2 model for metastable electronic states

Kunitsa,

Bravaya

2019

Preprint

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Autoionizing electronic states are common intermediates in processes initiated by electron impact or high-energy radiation. These states belong to the continuous spectrum of the Hamiltonian, and as such cannot be treated with methods developed for bound electronic states. Here we propose a new model for describing metastable electronic states, which combines discretized Feshbach projection formalism and multireference perturbation theory and exploits absorbing potential to generate the basis of the coupled valence state and continuum. The results of benchmark calculations for a series of shape resonances in polyatomic molecules are in good agreement with experimental and theoretical reference values.

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Visualizing Complex-Valued Molecular Orbitals

Cited by 16 publications

References 42 publications

Visual Analysis of Electronic Densities and Transitions in Molecules

Visual Analysis of Electronic Densities and Transitions in Molecules

Natural transition orbitals for complex two‐component excited state calculations

Feshbach projection XMCQDPT2 model for metastable electronic states

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