☆ 4.6 Article

New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

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 Chemistry, Physical

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

Torsha Moitra et al.

Summary: In this study, the computation of Dyson orbitals and ionization energies using the EOM-CC3 method, coupled with a time-dependent density functional approach, has been implemented. The results provide accurate photoionization dynamical parameters for both primary and satellite states.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

New and Efficient Implementation of CC3

Alexander C. Paul et al.

Summary: A new and efficient CC3 method implementation is presented and compared with existing implementations in different electronic structure programs. The computational cost depends on the number of virtual and occupied orbitals, with the need for re-calculation of densities or transition densities.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Sulfur Molecules in Space by X-rays: A Computational Study

Goranka Bilalbegovic et al.

Summary: X-ray astronomy lacks high resolution spectra of interstellar dust analogues and molecules, hindering interstellar medium studies with upcoming X-ray missions. This study calculates the sulfur K edge X-ray absorption spectra, predicting the X-ray spectrum of CS to aid its detection by X-ray telescopes. The computational methods studied show qualitative agreement with experimental results, but quantitative agreement remains a challenge.

ACS EARTH AND SPACE CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

Daniel R. Nascimento et al.

Summary: The method utilizes TDDFT theory to calculate the light-matter couplings between different excited state manifolds in 4d transition metal systems, for solving RIXS and other two-photon spectroscopy problems. By avoiding the need to solve expensive TDDFT quadratic-response equations, the method can capture experimental features and enable the assignment of experimental peaks.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Peter Reinholdt et al.

Summary: Recent advancements in liquid jet and liquid leaf sample delivery systems have enabled accurate measurements of soft X-ray absorption spectra in a liquid environment. Reliable theoretical methods are needed to interpret the experimental data. This study investigates coupled cluster modeling of nitrogen K-edge X-ray absorption in aqueous ammonia and ammonium, comparing the results to existing experimental data and simulations based on transition potential density functional theory.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Simulation of time-dependent resonant inelastic x-ray scattering using nonequilibrium dynamical mean-field theory

Martin Eckstein et al.

Summary: A new framework is developed to evaluate the time-dependent RIXS signal using nonequilibrium dynamical mean-field theory simulations, which can be applied to study time-resolved RIXS processes in multiorbital systems. This approach avoids the need to compute complex four-point correlation functions.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Chemistry, Physical

TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation

Vinicius Vaz da Cruz et al.

Summary: A method for simulating RIXS cross-sections using TD-DFT with RSA was presented, allowing for efficient computation of both valence- and core-excited states in large electron systems. Benchmark tests on nitrogen K-edge RIXS spectra were conducted, evaluating different functionals, RSA impact, and solvent effects, with comparisons to experimental data. The method's general applicability was further confirmed by combining potential energy scans with wave packet simulations to calculate vibrationally resolved RIXS spectra.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Single-reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Robert Izsak

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

添加到收藏夹

Article Chemistry, Physical

Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape

Emelie Ertan et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Water/methanol solutions characterized by liquid μ-jet XPS and DFT-The methanol hydration case

Eric Pellegrin et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

添加到收藏夹

Article Chemistry, Physical

Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations

Eva Gougoula et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Physical

Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra

Kaushik D. Nanda et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations

Sarai Dery Folkestad et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

The TRIXS end-station for femtosecond time-resolved resonant inelastic x-ray scattering experiments at the soft x-ray free-electron laser FLASH

S. Dziarzhytski et al.

STRUCTURAL DYNAMICS-US (2020)

添加到收藏夹

Article Chemistry, Physical

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation

Kaushik D. Nanda et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

Sarai D. Folkestad et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Marta L. Vidal et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Chemistry, Physical

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

Vinicius Vaz da Cruz et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

Federica Frati et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Rasmus Faber et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Theory for time-resolved resonant inelastic x-ray scattering

Yuan Chen et al.

PHYSICAL REVIEW B (2019)

添加到收藏夹

Article Chemistry, Physical

Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water

Adam E. A. Fouda et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Site-specific electronic structure of imidazole and imidazolium in aqueous solutions

F. Meyer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method

A. Nocera et al.

SCIENTIFIC REPORTS (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

The ultrafast X-ray spectroscopic revolution in chemical dynamics

Peter M. Kraus et al.

NATURE REVIEWS CHEMISTRY (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics

Aditi Bhattacherjee et al.

ACCOUNTS OF CHEMICAL RESEARCH (2018)

添加到收藏夹

Article Chemistry, Physical

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach

Dirk R. Rehn et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Attosecond Electron Dynamics in Molecules

Mauro Nisoli et al.

CHEMICAL REVIEWS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering

Sebastian Eckert et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Correction Chemistry, Physical

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework (vol 143, 181103, 2015)

Sonia Coriani et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Physical

Isotope Effects in the Resonant Inelastic Soft X-ray Scattering Maps of Gas-Phase Methanol

A. Benkert et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

添加到收藏夹

Article Chemistry, Physical

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

Sonia Coriani et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy

Peter R. Tentscher et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

添加到收藏夹

Article Instruments & Instrumentation

Prospects of high-resolution resonant X-ray inelastic scattering studies on solid materials, liquids and gases at diffraction-limited storage rings

Thorsten Schmitt et al.

JOURNAL OF SYNCHROTRON RADIATION (2014)

添加到收藏夹

Article Chemistry, Physical

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory

Joanna Kauczor et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Review Chemistry, Multidisciplinary

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Trygve Helgaker et al.

CHEMICAL REVIEWS (2012)

添加到收藏夹

Article Chemistry, Physical

Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules

Lothar Weinhardt et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

Ida Josefsson et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

添加到收藏夹

Article Optics

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Sonia Coriani et al.

PHYSICAL REVIEW A (2012)

添加到收藏夹

Article Physics, Multidisciplinary

Resonant inelastic x-ray scattering studies of elementary excitations

Luuk J. P. Ament et al.

REVIEWS OF MODERN PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations

Alfredo M. J. Sanchez de Meras et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches

Marco Caricato et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Review Chemistry, Physical

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space

Anna I. Krylov

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)

添加到收藏夹

Article Chemistry, Physical

Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution.

Barbara Jagoda-Cwiklik et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Pseudoequivalent nitrogen atoms in aqueous imidazole distinguished by chemical shifts in photoelectron spectroscopy

Dirk Nolting et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

添加到收藏夹

Article Chemistry, Physical

Fast noniterative orbital localization for large molecules

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Vibrationally resolved O 1s photoelectron spectrum of water

R Sankari et al.

CHEMICAL PHYSICS LETTERS (2003)

添加到收藏夹

Article Chemistry, Physical

Reduced scaling in electronic structure calculations using Cholesky decompositions

H Koch et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Review Physics, Multidisciplinary

Resonant inelastic x-ray scattering spectra for electrons in solids

A Kotani et al.

REVIEWS OF MODERN PHYSICS (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.