Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

Abstract

X-ray absorption spectroscopy (XAS) is a powerful tool that can provide physical insights into element-specific chemical processes and reactivities. Although relativistic time-dependent density functional theory (TDDFT) has been previously applied to model the L-edge region in XAS, there has not been a more comprehensive study of the choices of basis sets and density functional kernels available for variational relativistic excited state methods. In this work, we introduce the implementation of the generalized preconditioned locally harmonic residual algorithm to solve the complex-valued relativistic TDDFT for modeling the L-edge X-ray absorption spectra. Further, we investigate the L2,3-edge spectra of a series of molecular complexes using relativistic linear response TDDFT with a hybrid iterative diagonalization algorithm. A systematic error analysis was carried out with a focus on the energetics, intensities, and magnitude of L2–L3 splitting compared to experiments. Additionally, the results from relativistic TDDFT calculations are compared to those computed using other theoretical methods, and the multideterminantal effects on the L-edge XAS were investigated.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Washington, Seattle, WA (United States)
Publication Date:
Research Org.:
Univ. of Washington, Seattle, WA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1610903
Alternate Identifier(s):
OSTI ID: 1526662
Grant/Contract Number:  
SC0006863; AC02-06CH11357; CHE-1856210; MRI-1624430
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Chemistry; Physics

Citation Formats

Stetina, Torin F., Kasper, Joseph M., and Li, Xiaosong. Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory. United States: N. p., 2019. Web. doi:10.1063/1.5091807.
Copy to clipboard
Stetina, Torin F., Kasper, Joseph M., & Li, Xiaosong. Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory. United States. https://doi.org/10.1063/1.5091807
Copy to clipboard
Stetina, Torin F., Kasper, Joseph M., and Li, Xiaosong. Mon . "Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory". United States. https://doi.org/10.1063/1.5091807. https://www.osti.gov/servlets/purl/1610903.
Copy to clipboard
@article{osti_1610903,
title = {Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory},
author = {Stetina, Torin F. and Kasper, Joseph M. and Li, Xiaosong},
abstractNote = {X-ray absorption spectroscopy (XAS) is a powerful tool that can provide physical insights into element-specific chemical processes and reactivities. Although relativistic time-dependent density functional theory (TDDFT) has been previously applied to model the L-edge region in XAS, there has not been a more comprehensive study of the choices of basis sets and density functional kernels available for variational relativistic excited state methods. In this work, we introduce the implementation of the generalized preconditioned locally harmonic residual algorithm to solve the complex-valued relativistic TDDFT for modeling the L-edge X-ray absorption spectra. Further, we investigate the L2,3-edge spectra of a series of molecular complexes using relativistic linear response TDDFT with a hybrid iterative diagonalization algorithm. A systematic error analysis was carried out with a focus on the energetics, intensities, and magnitude of L2–L3 splitting compared to experiments. Additionally, the results from relativistic TDDFT calculations are compared to those computed using other theoretical methods, and the multideterminantal effects on the L-edge XAS were investigated.},
doi = {10.1063/1.5091807},
journal = {Journal of Chemical Physics},
number = 23,
volume = 150,
place = {United States},
year = {Mon Jun 17 00:00:00 EDT 2019},
month = {Mon Jun 17 00:00:00 EDT 2019}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.5091807
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1 FIG. 1: Optimized structures of the molecules used in this study: (a) PdCl2, (b) CrO2Cl2, (c) SiCl4, (d) VOCl3, (e) [FeCl6]3−, and (f) TiCl4. All bond lengths are reported in angstroms. Full coordinates are given in the supplementary material.
All figures and tables (11 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems
journal, March 2018

  • Kasper, Joseph M.; Williams-Young, David B.; Vecharynski, Eugene
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 4
  • DOI: 10.1021/acs.jctc.8b00141

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
journal, September 2014

  • Wenzel, Jan; Wormit, Michael; Dreuw, Andreas
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct5006888

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides
journal, May 2005

  • Fronzoni, G.; De Francesco, R.; Stener, M.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 20
  • DOI: 10.1021/jp050755y

Temperature- and Light-Induced Spin Crossover Observed by X-ray Spectroscopy on Isolated Fe(II) Complexes on Gold
journal, April 2013

  • Warner, Ben; Oberg, Jenny C.; Gill, Tobias G.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 9
  • DOI: 10.1021/jz4005619

Time-dependent relativistic density functional study of Yb and YbO
journal, November 2009

  • Xu, WenHua; Zhang, Yong; Liu, WenJian
  • Science in China Series B: Chemistry, Vol. 52, Issue 11
  • DOI: 10.1007/s11426-009-0279-5

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985

  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
  • DOI: 10.1063/1.448975

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
journal, May 2013

  • Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4804607

Ultrafast Time-Resolved Transient Structures of Solids and Liquids Studied by Means of X-ray Diffraction and EXAFS
journal, August 1999

  • Tomov, Ivan V.; Oulianov, Dmitri A.; Chen, Peilin
  • The Journal of Physical Chemistry B, Vol. 103, Issue 34
  • DOI: 10.1021/jp9908449

X-ray Absorption Spectroscopy of VOCl 3 , CrO 2 Cl 2 , and MnO 3 Cl: An Experimental and Theoretical Study
journal, March 2009

  • Fronzoni, G.; Stener, M.; Decleva, P.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 12
  • DOI: 10.1021/jp808720z

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
journal, February 2007

  • Iliaš, Miroslav; Saue, Trond
  • The Journal of Chemical Physics, Vol. 126, Issue 6
  • DOI: 10.1063/1.2436882

Design and performance of a versatile curved-crystal spectrometer for high-resolution spectroscopy in the tender x-ray range
journal, March 2012

  • Kavčič, M.; Budnar, M.; Mühleisen, A.
  • Review of Scientific Instruments, Vol. 83, Issue 3
  • DOI: 10.1063/1.3697862

A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements
journal, November 2014

  • Seidler, G. T.; Mortensen, D. R.; Remesnik, A. J.
  • Review of Scientific Instruments, Vol. 85, Issue 11
  • DOI: 10.1063/1.4901599

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory
journal, December 2013

  • Kauczor, Joanna; Norman, Patrick; Christiansen, Ove
  • The Journal of Chemical Physics, Vol. 139, Issue 21
  • DOI: 10.1063/1.4840275

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation
journal, December 2015

  • Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong
  • The Journal of Chemical Physics, Vol. 143, Issue 23
  • DOI: 10.1063/1.4937410

X-ray absorption signatures of hydrogen-bond structure in water-alcohol solutions
journal, September 2018

  • Stetina, Torin F.; Clark, Aurora E.; Li, Xiaosong
  • International Journal of Quantum Chemistry, Vol. 119, Issue 1
  • DOI: 10.1002/qua.25802

Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory
journal, November 2012

  • Zhang, Yu; Biggs, Jason D.; Healion, Daniel
  • The Journal of Chemical Physics, Vol. 137, Issue 19
  • DOI: 10.1063/1.4766356

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
journal, November 2012

  • Bernadotte, Stephan; Atkins, Andrew J.; Jacob, Christoph R.
  • The Journal of Chemical Physics, Vol. 137, Issue 20
  • DOI: 10.1063/1.4766359

Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations
journal, March 2007

  • Ray, Kallol; DeBeer George, Serena; Solomon, Edward I.
  • Chemistry - A European Journal, Vol. 13, Issue 10
  • DOI: 10.1002/chem.200601425

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
journal, September 2007

  • Peng, Daoling; Liu, Wenjian; Xiao, Yunlong
  • The Journal of Chemical Physics, Vol. 127, Issue 10
  • DOI: 10.1063/1.2772856

A Polarization Propagator for Nonlinear X-ray Spectroscopies
journal, May 2016

  • Fahleson, Tobias; Ågren, Hans; Norman, Patrick
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 11
  • DOI: 10.1021/acs.jpclett.6b00750

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory †
journal, December 2008

  • DeBeer George, Serena; Petrenko, Taras; Neese, Frank
  • The Journal of Physical Chemistry A, Vol. 112, Issue 50
  • DOI: 10.1021/jp803174m

iVI: An iterative vector interaction method for large eigenvalue problems
journal, August 2017

  • Huang, Chao; Liu, Wenjian; Xiao, Yunlong
  • Journal of Computational Chemistry, Vol. 38, Issue 29
  • DOI: 10.1002/jcc.24907

Exact two-component Hamiltonians revisited
journal, July 2009

  • Liu, Wenjian; Peng, Daoling
  • The Journal of Chemical Physics, Vol. 131, Issue 3
  • DOI: 10.1063/1.3159445

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
journal, March 2013

  • Roemelt, Michael; Neese, Frank
  • The Journal of Physical Chemistry A, Vol. 117, Issue 14
  • DOI: 10.1021/jp3126126

Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory study
journal, January 2009

  • Zhang, Yong; Xu, Wenhua; Sun, Qiming
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.21344

New algorithms for iterative matrix-free eigensolvers in quantum chemistry
journal, December 2014

  • Zuev, Dmitry; Vecharynski, Eugene; Yang, Chao
  • Journal of Computational Chemistry, Vol. 36, Issue 5
  • DOI: 10.1002/jcc.23800

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
journal, September 2014

  • Pinjari, Rahul V.; Delcey, Mickaël G.; Guo, Meiyuan
  • The Journal of Chemical Physics, Vol. 141, Issue 12
  • DOI: 10.1063/1.4896373

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT
journal, October 2015

  • Brabec, Jiri; Lin, Lin; Shao, Meiyue
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00887

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

L-edge X-ray Absorption Spectroscopy of Non-Heme Iron Sites:  Experimental Determination of Differential Orbital Covalency
journal, October 2003

  • Wasinger, Erik C.; de Groot, Frank M. F.; Hedman, Britt
  • Journal of the American Chemical Society, Vol. 125, Issue 42
  • DOI: 10.1021/ja034634s

Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules
journal, January 2006

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
journal, July 2016

  • Egidi, Franco; Goings, Joshua J.; Frisch, Michael J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00474

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

  • Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W.
  • Journal of Computational Chemistry, Vol. 4, Issue 3
  • DOI: 10.1002/jcc.540040303

Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
journal, March 2018

  • Kasper, Joseph M.; Lestrange, Patrick J.; Stetina, Torin F.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 4
  • DOI: 10.1021/acs.jctc.7b01279

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
journal, May 2017

  • Egidi, Franco; Sun, Shichao; Goings, Joshua J.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00104

Current development of noncollinear electronic structure theory
journal, April 2017

  • Goings, Joshua J.; Egidi, Franco; Li, Xiaosong
  • International Journal of Quantum Chemistry, Vol. 118, Issue 1
  • DOI: 10.1002/qua.25398

Exact decoupling of the Dirac Hamiltonian. III. Molecular properties
journal, February 2006

  • Wolf, Alexander; Reiher, Markus
  • The Journal of Chemical Physics, Vol. 124, Issue 6
  • DOI: 10.1063/1.2161179

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012

  • Lopata, K.; Van Kuiken, B. E.; Khalil, M.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 9
  • DOI: 10.1021/ct3005613

Generation of Femtosecond Pulses of Synchrotron Radiation
journal, March 2000

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Introduction to Relativistic Quantum Chemistry
January 2007

Five-element Johann-type x-ray emission spectrometer with a single-photon-counting pixel detector
journal, June 2011

  • Kleymenov, Evgeny; van Bokhoven, Jeroen A.; David, Christian
  • Review of Scientific Instruments, Vol. 82, Issue 6
  • DOI: 10.1063/1.3600452

Excitation Energies from Time-Dependent Density-Functional Theory
journal, February 1996

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
journal, November 1998

  • Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 109, Issue 19
  • DOI: 10.1063/1.477483

Time-dependent density functional theory calculations of the spectroscopy of core electrons
journal, January 2010

  • Besley, Nicholas A.; Asmuruf, Frans A.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 38
  • DOI: 10.1039/c002207a

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

  • Krishnan, R.; Binkley, J. S.; Seeger, R.
  • The Journal of Chemical Physics, Vol. 72, Issue 1
  • DOI: 10.1063/1.438955

Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory
journal, July 2006

  • Liu, Wenjian; Peng, Daoling
  • The Journal of Chemical Physics, Vol. 125, Issue 4
  • DOI: 10.1063/1.2222365

Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes
journal, April 2018

  • Wildman, Andrew; Martinez-Baez, Ernesto; Fulton, John
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 10
  • DOI: 10.1021/acs.jpclett.8b00642

Benchtop Nonresonant X-ray Emission Spectroscopy: Coming Soon to Laboratories and XAS Beamlines Near You?
journal, May 2016

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
journal, May 2013

  • Peng, Daoling; Middendorf, Nils; Weigend, Florian
  • The Journal of Chemical Physics, Vol. 138, Issue 18
  • DOI: 10.1063/1.4803693

Time-Dependent Density Functional Response Theory for Molecules
book, November 1995

Excited states of <mml:math altimg="si14.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>ReO</mml:mtext></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow><mml:mrow><mml:mo>-</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math>: A comprehensive time-dependent relativistic density functional theory study
journal, February 2009

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
journal, January 2006

  • Zhao, Yan; Schultz, Nathan E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 2
  • DOI: 10.1021/ct0502763

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
journal, August 2005

  • Balabanov, Nikolai B.; Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1998907

Model Order Reduction Algorithm for Estimating the Absorption Spectrum
journal, September 2017

  • Van Beeumen, Roel; Williams-Young, David B.; Kasper, Joseph M.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 10
  • DOI: 10.1021/acs.jctc.7b00402

Real time propagation of the exact two component time-dependent density functional theory
journal, September 2016

  • Goings, Joshua J.; Kasper, Joseph M.; Egidi, Franco
  • The Journal of Chemical Physics, Vol. 145, Issue 10
  • DOI: 10.1063/1.4962422

Femtosecond time-resolved X-ray diffraction from laser-heated organic films
journal, December 1997

  • Rischel, Christian; Rousse, Antoine; Uschmann, Ingo
  • Nature, Vol. 390, Issue 6659
  • DOI: 10.1038/37317

Effect of Surface Passivation on Nanodiamond Crystallinity
journal, March 2018

  • Beck, Ryan A.; Petrone, Alessio; Kasper, Joseph M.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 15
  • DOI: 10.1021/acs.jpcc.8b00354

Generalized Preconditioned Locally Harmonic Residual Method for Non-Hermitian Eigenproblems
journal, January 2016

  • Vecharynski, Eugene; Yang, Chao; Xue, Fei
  • SIAM Journal on Scientific Computing, Vol. 38, Issue 1
  • DOI: 10.1137/15m1027413

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

  • Dreuw, Andreas; Head-Gordon, Martin
  • Chemical Reviews, Vol. 105, Issue 11
  • DOI: 10.1021/cr0505627

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
journal, March 2008

  • DeBeer George, Serena; Petrenko, Taras; Neese, Frank
  • Inorganica Chimica Acta, Vol. 361, Issue 4
  • DOI: 10.1016/j.ica.2007.05.046

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study
journal, November 2005

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
journal, February 2012

  • Noro, Takeshi; Sekiya, Masahiro; Koga, Toshikatsu
  • Theoretical Chemistry Accounts, Vol. 131, Issue 2
  • DOI: 10.1007/s00214-012-1124-z

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers
journal, May 2013

  • Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 21
  • DOI: 10.1021/jp401020j

L-Edge X-ray Absorption Spectroscopic Investigation of {FeNO} 6 : Delocalization vs Antiferromagnetic Coupling
journal, January 2017

  • Yan, James J.; Gonzales, Margarita A.; Mascharak, Pradip K.
  • Journal of the American Chemical Society, Vol. 139, Issue 3
  • DOI: 10.1021/jacs.6b11260

Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation
journal, September 2016

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985

  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1
  • DOI: 10.1063/1.448799

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy
journal, August 2015

  • Peng, Bo; Lestrange, Patrick J.; Goings, Joshua J.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 9
  • DOI: 10.1021/acs.jctc.5b00459

X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, January 2015

  • Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct500943m

Extending Quantum Chemistry of Bound States to Electronic Resonances
journal, May 2017

Quasirelativistic theory equivalent to fully relativistic theory
journal, December 2005

  • Kutzelnigg, Werner; Liu, Wenjian
  • The Journal of Chemical Physics, Vol. 123, Issue 24
  • DOI: 10.1063/1.2137315

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces
journal, August 2008

  • Asmuruf, Frans A.; Besley, Nicholas A.
  • The Journal of Chemical Physics, Vol. 129, Issue 6
  • DOI: 10.1063/1.2967190

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
journal, November 2012

  • Josefsson, Ida; Kunnus, Kristjan; Schreck, Simon
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 23
  • DOI: 10.1021/jz301479j

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
journal, June 2015

  • List, Nanna Holmgaard; Kauczor, Joanna; Saue, Trond
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4922697

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011

  • Liang, Wenkel; Fischer, Sean A.; Frisch, Michael J.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
  • DOI: 10.1021/ct200485x

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
journal, April 2012

  • Coriani, Sonia; Fransson, Thomas; Christiansen, Ove
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct200919e

Polarization Propagator for X-Ray Spectra
journal, October 2006

Ab-initio CI calculations for 3 d transition metal L 2,3 X-ray absorption spectra of TiCl 4 and VOCl 3
journal, November 2009

Picosecond–milliångström lattice dynamics measured by ultrafast X-ray diffraction
journal, March 1999

  • Rose-Petruck, Christoph; Jimenez, Ralph; Guo, Ting
  • Nature, Vol. 398, Issue 6725
  • DOI: 10.1038/18631

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
journal, June 2015

  • Lestrange, Patrick J.; Nguyen, Phu D.; Li, Xiaosong
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00169

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
journal, July 2018

  • Petrone, Alessio; Williams-Young, David B.; Sun, Shichao
  • The European Physical Journal B, Vol. 91, Issue 7
  • DOI: 10.1140/epjb/e2018-90170-1

Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory
journal, March 2013

  • Fransson, Thomas; Coriani, Sonia; Christiansen, Ove
  • The Journal of Chemical Physics, Vol. 138, Issue 12
  • DOI: 10.1063/1.4795835

High energy resolution five-crystal spectrometer for high quality fluorescence and absorption measurements on an x-ray absorption spectroscopy beamline
journal, June 2012

  • Llorens, Isabelle; Lahera, Eric; Delnet, William
  • Review of Scientific Instruments, Vol. 83, Issue 6
  • DOI: 10.1063/1.4728414

Relativistic Two-Component Particle–Particle Tamm–Dancoff Approximation
journal, October 2016

  • Williams-Young, David; Egidi, Franco; Li, Xiaosong
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 11
  • DOI: 10.1021/acs.jctc.6b00833

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
text, January 2012

Benchtop Nonresonant X-ray Emission Spectroscopy: Coming Soon to Laboratories and XAS Beamlines Near You?
text, January 2015

A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
text, January 2017

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
    journal, November 2019

    • Konecny, Lukas; Repisky, Michal; Ruud, Kenneth
    • The Journal of Chemical Physics, Vol. 151, Issue 19
    • DOI: 10.1063/1.5128564
      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      FIG. 1 (p. 4)figure
      FIG. 2 (p. 5)figure
      FIG. 3 (p. 5)figure
      TABLE I (p. 6)table
      FIG. 4 (p. 7)figure
      TABLE II (p. 8)table
      TABLE III (p. 8)table
      FIG. 5 (p. 9)figure
      FIG. 6 (p. 9)figure
      FIG. 7 (p. 9)figure
      FIG. 8 (p. 10)figure
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: