Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
DR Nascimento, N Govind - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra
S Banerjee, AY Sokolov - Journal of Chemical Theory and …, 2023 - ACS Publications
Charged excitations are electronic transitions that involve a change in the total charge of a
molecule or material. Understanding the properties and reactivity of charged species …
molecule or material. Understanding the properties and reactivity of charged species …
New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states
ML Vidal, X Feng, E Epifanovsky… - Journal of Chemical …, 2019 - ACS Publications
We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …
Benchmark of GW Methods for Core-Level Binding Energies
The GW approximation has recently gained increasing attention as a viable method for the
computation of deep core-level binding energies as measured by X-ray photoelectron …
computation of deep core-level binding energies as measured by X-ray photoelectron …
Accurate Absolute and Relative Core-Level Binding Energies from GW
We present an accurate approach to compute X-ray photoelectron spectra based on the GW
Green's function method that overcomes the shortcomings of common density functional …
Green's function method that overcomes the shortcomings of common density functional …
Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W
RL Panadés-Barrueta, D Golze - Journal of Chemical Theory and …, 2023 - ACS Publications
In recent years, the GW method has emerged as a reliable tool for computing core-level
binding energies. The contour deformation (CD) technique has been established as an …
binding energies. The contour deformation (CD) technique has been established as an …
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
ML Vidal, P Pokhilko, AI Krylov… - The journal of physical …, 2020 - ACS Publications
We present an extension of the equation-of-motion coupled-cluster singles and doubles
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …
[HTML][HTML] Robust relativistic many-body Green's function based approaches for assessing core ionized and excited states
A two-component contour deformation (CD) based GW method that employs frequency
sampling to drastically reduce the computational effort when assessing quasiparticle states …
sampling to drastically reduce the computational effort when assessing quasiparticle states …
Performance of delta-coupled-cluster methods for calculations of core-ionization energies of first-row elements
A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations
of core-ionization energies for elements of the first long row of the periodic table is reported …
of core-ionization energies for elements of the first long row of the periodic table is reported …