4.6 Article

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Biochemistry & Molecular Biology

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

Bruno Nunes Cabral Tenorio et al.

Summary: We present a theoretical model to compute the accurate photoionization dynamical parameters from Dyson orbitals obtained with the MS-CASPT2 method. Our model takes advantage of the full Abelian symmetry point group and has the corrected normalization. The Dyson orbitals are coupled with an accurate description of the electronic continuum obtained with DFT and TD-DFT methods.

MOLECULES (2022)

Article Biochemistry & Molecular Biology

UCSF ChimeraX: Structure visualization for researchers, educators, and developers

Eric F. Pettersen et al.

Summary: UCSF ChimeraX is a powerful visualization program with enhanced performance and graphics, offering new tools and analysis features, support for various areas like virtual reality, and improved ease of use, along with an app store for researchers to contribute new tools.

PROTEIN SCIENCE (2021)

Article Chemistry, Physical

A new generation of diagonal self-energies for the calculation of electron removal energies

Ernest Opoku et al.

Summary: A new generation of diagonal self-energy approximations have been derived for the calculation of electron removal energies of molecules and molecular ions. These methods were tested with widely used antecedents and established a hierarchy of methods with optimal accuracy for a given level of computational efficiency. Published under an exclusive license by AIP Publishing.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology

Vladimir Pomogaev et al.

Summary: The molecular orbital (MO) concept relates molecular ground-state energy with individual orbitals, while the analysis of excited states in linear response computations is different. Dyson's orbitals provide a chemically sensible picture of electronic transitions for excited states, bridging the gap between orbital theory and response computations.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

Torsha Moitra et al.

Summary: The study adapted the asymmetric-Lanczos-based equation-of-motion coupled cluster formalism to calculate photoabsorption and photoionisation spectral signatures from inner-shell electrons of valence excited states. Two different methodologies were used to generate total cross-section profiles for the first two electronically excited states of water, ammonia, ethylene, and uracil, showing remarkable differences in core-ionisation cross-section results between the two quadrature approaches.

MOLECULAR PHYSICS (2021)

Article Chemistry, Physical

Capturing Correlation Effects on Photoionization Dynamics

Torsha Moitra et al.

Summary: The proposed approach combines EOM-CC Dyson orbitals with multicentric B-spline TDDFT to describe molecular photoionization processes, aiming to capture interchannel coupling effects and explore the response of Dyson orbitals to strong correlation effects. The method is validated by computing various parameters for simple molecules and has been applied to studying the photoelectron spectra of the Ni(C3H5)(2) molecule, where giant correlation effects destroy the Koopmans picture.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

Multi-reference protocol for (auto)ionization spectra: Application to molecules

Gilbert Grell et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Computer Science, Interdisciplinary Applications

UKRmol plus : A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Zdenek Masin et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Chemistry, Physical

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

Sarai D. Folkestad et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Accurate Description of Photoionization Dynamical Parameters

Torsha Moitra et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Physical

Dyson-orbital concepts for description of electrons in molecules

J. Ortiz

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

From orbitals to observables and back

Anna I. Krylov

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sections

Abdallah Ammar et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

Article Chemistry, Physical

Do Dyson Orbitals resemble canonical Hartree-Fock orbitals?

Manuel Diaz-Tinoco et al.

MOLECULAR PHYSICS (2019)

Article Chemistry, Physical

Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules

A. Ponzi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems

Carlos Marante et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Multidisciplinary

Calculation of Photoionization Differential Cross Sections Using Complex Gauss-Type Orbitals

Rei Matsuzaki et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

Review Chemistry, Multidisciplinary

Attosecond Electron Dynamics in Molecules

Mauro Nisoli et al.

CHEMICAL REVIEWS (2017)

Article Chemistry, Physical

The multilevel CC3 coupled cluster model

Rolf H. Myhre et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

Simon P. Neville et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective

Sonia Coriani et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Coupled Cluster Study of Photoionization and Photodetachment Cross Sections

Bruno Nunes Cabral Tenorio et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

Gilbert Grell et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?

Samer Gozem et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Physics, Multidisciplinary

Photoionization of few electron systems: a hybrid coupled channels approach

Vinay Pramod Majety et al.

NEW JOURNAL OF PHYSICS (2015)

Article Chemistry, Physical

Dynamical photoionization observables of the CS molecule: The role of electron correlation

Aurora Ponzi et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

A coupled-cluster study of photodetachment cross sections of closed-shell anions

Janusz Cukras et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

Janusz Cukras et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory

Devin A. Matthews et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Single center method: A computational tool for ionization and electronic excitation studies of molecules

Ph V. Demekhin et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Valence photoionization dynamics in circular dichroism of chiral free molecules: The methyl-oxirane

S Stranges et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Multidisciplinary

Optimized slater-type basis sets for the elements 1-118

E Van Lenthe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Physical

Convergence of the multicenter B-spline DFT approach for the continuum

D Toffoli et al.

CHEMICAL PHYSICS (2002)

Review Chemistry, Multidisciplinary

Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)