Article
Optics
J. W. Dean, P. Pushkarna, H. A. Melia, T. V. B. Nguyen, C. T. Chantler
Summary: The characteristic x-ray spectra of 3d transition metals are analyzed, and the consistency between theoretical and experimental results is improved. Evidence supporting the description of asymmetries in x-ray spectra by shake events is provided. The study reconstructs the spectra of Sc K alpha and K beta through ab initio calculations and fitting of experimental data.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Optics
T. V. B. Nguyen, H. A. Melia, F. Janssens, C. T. Chantler
Summary: This paper presents a high-accuracy theory of copper K alpha and K beta spectra and satellite spectra using the multiconfiguration Dirac-Hartree-Fock method. It also investigates the meaning behind shake, shakeoff, and shakeup processes and their computational potential. The importance of satellite spectra is highlighted, as it enables the use of increased accuracy in diagram computations.
Article
Optics
B. Atalay, P. Jonsson, T. Brage
Summary: Multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) calculations were performed for 22 states in singly ionized tin (Sn II), taking into account valence-valence and core-valence correlation effects. The results provide complete and consistent data sets for level energies, wavelengths, oscillator strengths, lifetimes, and transition rates. Comparison with existing theoretical and experimental results shows excellent agreement for calculated excitation energies and good agreement for lifetimes and transition rates.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2023)
Article
Astronomy & Astrophysics
Filipe Grilo, Chintan Shah, Steffen Kuehn, Rene Steinbruegge, Keisuke Fujii, Jose Marques, Ming Feng Gu, Jose Paulo Santos, Jose R. Crespo Lopez-Urrutia, Pedro Amaro
Summary: This study investigated dielectronic recombination in Fe XVII, focusing on the formation of doubly excited configurations. Experimental and theoretical comparisons showed that many-body perturbation theory had outstanding predictive power and was in good agreement with other experimental results. Discrepancies in DR rate coefficients were also revealed from comparison with existing databases.
ASTROPHYSICAL JOURNAL
(2021)
Article
Chemistry, Physical
Diata Traore, Emmanuel Giner, Julien Toulouse
Summary: This article re-examines the basis-set correction theory based on density-functional theory and proposes an improved variant of basis-set correction. It also demonstrates how to develop a local-density approximation using the basis-set correction method.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Pavel Pokhilko, Chia-Nan Yeh, Dominika Zgid
Summary: This paper studies acceleration techniques to directly solve the self-consistent solution of the Dyson equation. By using direct inversion, least-squared commutator, and Krylov space accelerated inexact Newton method, it is found that the commutator residuals outperform the difference residuals. Additionally, for certain cases, convergence of difficult low-temperature solutions can be achieved by sequentially reducing the temperature.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Optics
Jamal Suleiman, Najeh Rekik, Saed Salman, Adil Alshoaibi, Alaaedeen R. Abuzir
Summary: The researchers conducted a new study on the x-ray photoabsorption spectrum of sodium near the K-edge, calculating excitation energies and transition probabilities for K-shell and M-shell electron excitations transitions. They compared the results with previous measurements and found a very good agreement.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Dhia Elhak Salhi, Sirine Ben Nasr, Soumaya Manai, Haikel Jelassi
Summary: This study calculated various parameters of the He-like oxygen ion using different methods, showing high accuracy and facilitating the identification of spectral lines, with comparison to other data for validation purposes.
RESULTS IN PHYSICS
(2021)
Article
Optics
Liu Xiaobin, Shi Yinglong, Li Xiangbing, Wang Yuping, Hu Hongwei, Luo Yuee
Summary: Theoretical high-resolution 2p photoelectron spectra and satellite spectra during the photoionization of neutral sodium atoms were studied using the multiconfiguration Dirac-Fock method. It was found that electron correlations of the 2p hole affect energy positions and structures in the photoelectron spectra. The reasonable agreement between measured and simulated spectra confirms the reliability of the theoretical approaches for assigning observed photolines.
ACTA PHOTONICA SINICA
(2021)
Article
Materials Science, Coatings & Films
Stephen H. Southworth, Steven T. Manson
Summary: This article presents the significant progress achieved by the Shirley group in the field of atomic photoionization research, including electron correlation satellites, photoelectron angular distributions with tunable synchrotron radiation, and theoretical developments. The article also discusses recent research advancements such as double K-shell photoionization, nondipole interactions, and the pervasive role of interchannel coupling, and provides examples of current experimental and theoretical research.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Chemistry, Physical
Timo T. Pekkanen, Raimo S. Timonen, Struan H. Robertson, Gyorgy Lendvay, Satya P. Joshi, Timo T. Reijonen, Arkke J. Eskola
Summary: This study investigates the reaction between 2-methylallyl radicals and oxygen molecules using experimental and computational methods. The results show that at low temperatures, the reaction proceeds to form 2-methylallylperoxyl and an equilibrium between the peroxyl adduct and the reactants is observed. The reaction system is simulated using a master equation model, predicting a small phenomenological rate coefficient under autoignition conditions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Dhia Elhak Salhi, Soumaya Manai, Sirine Ben Nasr, Haikel Jelassi
Summary: In this study, comprehensive calculations and analysis were conducted for the He-like cadmium ion, resulting in a range of important data and filling in some missing data for the first time.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
(2022)
Article
Chemistry, Physical
Adam N. Hill, Anthony J. H. M. Meijer, J. Grant Hill
Summary: New correlation consistent basis sets have been developed for second-row atoms to be used with neon-core correlation consistent effective core potentials (ccECPs). Sets with additional diffuse functions and adjusted effective core polarization potentials (CPPs) have been analyzed. The accuracy of the basis sets and CPPs is assessed through benchmark calculations, showing improved agreement with all-electron results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
Summary: In this study, a non-empirical scheme is proposed to derive new RSF models based on a detailed scaling analysis and short-range expansion, which are then evaluated with optimized parameters to enhance the flexibility of LRSH approach.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
J. Cesar Cruz, Jorge Garza, Takeshi Yanai, So Hirata
Summary: This paper evaluates a second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy using a stochastic approach. The integration is performed using the Monte Carlo method in both real space and imaginary time domain, resulting in improved computational efficiency and scalability.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
C. T. Chantler, M. T. Islam, N. A. Rae, C. Q. Tran, J. L. Glover, Z. Barnea
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2012)
Article
Chemistry, Multidisciplinary
Zwi Barnea, Christopher T. Chantler, Jack L. Glover, Mark W. Grigg, M. Tauhidul Islam, Martin D. de Jonge, Nicholas A. Rae, Chanh Q. Tran
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2011)
Article
Chemistry, Physical
Jay D. Bourke, Christopher T. Chantler
JOURNAL OF PHYSICAL CHEMISTRY A
(2012)
Article
Optics
C. T. Chantler, J. A. Lowe, I. P. Grant
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2013)
Article
Instruments & Instrumentation
Christopher T. Chantler, Zwi Barnea, Chanh Q. Tran, Nicholas A. Rae, Martin D. de Jonge
JOURNAL OF SYNCHROTRON RADIATION
(2012)
Article
Instruments & Instrumentation
B. A. Sobott, Ch. Broennimann, B. Schmitt, P. Trueb, M. Schneebeli, V. Lee, D. J. Peake, S. Elbracht-Leong, A. Schubert, N. Kirby, M. J. Boland, C. T. Chantler, Z. Barnea, R. P. Rassool
JOURNAL OF SYNCHROTRON RADIATION
(2013)
Article
Optics
J. A. Lowe, C. T. Chantler
Article
Optics
C. T. Chantler, J. A. Lowe, I. P. Grant
Article
Optics
L. F. Smale, C. T. Chantler, M. N. Kinnane, J. A. Kimpton, D. N. Crosby
Article
Physics, Multidisciplinary
C. T. Chantler, M. N. Kinnane, J. D. Gillaspy, L. T. Hudson, A. T. Payne, L. F. Smale, A. Henins, J. M. Pomeroy, J. N. Tan, J. A. Kimpton, E. Takacs, K. Makonyi
PHYSICAL REVIEW LETTERS
(2012)
Correction
Physics, Multidisciplinary
J. A. Lowe, C. T. Chantler, I. P. Grant
Proceedings Paper
Physics, Atomic, Molecular & Chemical
John A. Lowe, Christopher T. Chantler, Ian P. Grant
XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15
(2012)
Proceedings Paper
Physics, Atomic, Molecular & Chemical
Jay D. Bourke, Christopher T. Chantler
XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15
(2012)
Proceedings Paper
Physics, Atomic, Molecular & Chemical
Christopher T. Chantler
XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15
(2012)
Proceedings Paper
Physics, Atomic, Molecular & Chemical
Christopher T. Chantler
XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15
(2012)