X-ray linear and non-linear spectroscopy of the ESCA molecule

Nenov, Artur; Segatta, Francesco; Bruner, Adam; Mukamel, Shaul; Garavelli, Marco

doi:10.1063/1.5116699

Title: X-ray linear and non-linear spectroscopy of the ESCA molecule

Journal Article · 17 September 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5116699 · OSTI ID:1613248

^[1];

^[2];

^[3];

^[2]

Univ. degli Studi di Bologna (Italy); DOE/OSTI
Univ. degli Studi di Bologna (Italy)
Univ. of California, Irvine, CA (United States)

Linear and nonlinear X-ray spectroscopy hold the promise to provide a complementary tool to the available ample body of terahertz to UV spectroscopic techniques, disclosing information about the electronic structure and the dynamics of a large variety of systems, spanning from transition metals to organic molecules. While experimental free electron laser facilities continue to develop, theory may take the lead in modeling and inspiring new cutting edge experiments, paving the way to their future use. As an example, the not-yet-available two-dimensional coherent X-ray spectroscopy (2DCXS), conceptually similar to 2D-NMR, is expected to provide a wealth of information about molecular structure and dynamics with an unprecedented level of detail. In the present contribution, we focus on the simulation of linear and non-linear (2DCXS) spectra of the ESCA molecule. The molecule has four inequivalent carbon K-edges and has been widely used as a benchmark for photoelectron spectroscopy. Here, two theoretical approaches for the computation of the system manifold of states, namely, TDDFT and RASSCF/RASPT2, are compared, and the possible signals that may appear in a 2DCXS experiment and their origin are surveyed.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Bologna (Italy); Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0019484

OSTI ID:: 1613248

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (113)

X‐Ray Absorption and X‐Ray Emission Spectroscopy Van Bokhoven, Jeroen A.; Lamberti, Carlo John Wiley & Sons, Ltd https://doi.org/10.1002/9781118844243	book	January 2016
Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations Ray, Kallol; DeBeer George, Serena; Solomon, Edward I. Chemistry - A European Journal, Vol. 13, Issue 10 https://doi.org/10.1002/chem.200601425	journal	March 2007
A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts Delesma, Francisco A.; Van den Bossche, Maxime; Grönbeck, Henrik ChemPhysChem, Vol. 19, Issue 2 https://doi.org/10.1002/cphc.201701135	journal	December 2017
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8 Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K. Journal of Computational Chemistry, Vol. 37, Issue 5 https://doi.org/10.1002/jcc.24221	journal	November 2015
Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry: Multiconfiguration second-order perturbation theory Roca-Sanjuán, Daniel; Aquilante, Francesco; Lindh, Roland Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.97	journal	November 2011
NEXAFS Spectroscopy Stöhr, Joachim Springer Series in Surface Sciences https://doi.org/10.1007/978-3-662-02853-7	book	January 1992
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers Roos, Björn O.; Veryazov, Valera; Widmark, Per-Olof Theoretical Chemistry Accounts, Vol. 111, Issue 2-6 https://doi.org/10.1007/s00214-003-0537-0	journal	December 2003
Density fitting with auxiliary basis sets from Cholesky decompositions Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland Theoretical Chemistry Accounts, Vol. 124, Issue 1-2 https://doi.org/10.1007/s00214-009-0608-y	journal	July 2009
Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules Gelius, U.; Roos, B.; Siegbahn, P. Chemical Physics Letters, Vol. 4, Issue 8 https://doi.org/10.1016/0009-2614(70)85018-7	journal	January 1970
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Davidson, Ernest R. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90065-0	journal	January 1975
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
Electronic structure and ESCA shake-up of the UF6 molecule Larsson, Sven; Tse, John S.; Esquivel, J. Leopoldo Chemical Physics, Vol. 89, Issue 1 https://doi.org/10.1016/0301-0104(84)85295-7	journal	September 1984
Perspectives on double-excitations in TDDFT Elliott, Peter; Goldson, Sharma; Canahui, Chris Chemical Physics, Vol. 391, Issue 1 https://doi.org/10.1016/j.chemphys.2011.03.020	journal	November 2011
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) Ghigo, Giovanni; Roos, Björn O.; Malmqvist, Per-Åke Chemical Physics Letters, Vol. 396, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.08.032	journal	September 2004
Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation Giesbertz, K. J. H.; Baerends, E. J. Chemical Physics Letters, Vol. 461, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.07.018	journal	August 2008
The ESCA molecule—Historical remarks and new results Travnikova, Oksana; Børve, Knut J.; Patanen, Minna Journal of Electron Spectroscopy and Related Phenomena, Vol. 185, Issue 8-9 https://doi.org/10.1016/j.elspec.2012.05.009	journal	September 2012
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra DeBeer George, Serena; Petrenko, Taras; Neese, Frank Inorganica Chimica Acta, Vol. 361, Issue 4 https://doi.org/10.1016/j.ica.2007.05.046	journal	March 2008
Time dependent density functional theory of core electrons excitations Stener, M.; Fronzoni, G.; de Simone, M. Chemical Physics Letters, Vol. 373, Issue 1-2 https://doi.org/10.1016/s0009-2614(03)00543-8	journal	May 2003
Multiconfiguration perturbation theory with imaginary level shift Forsberg, Niclas; Malmqvist, Per-Åke Chemical Physics Letters, Vol. 274, Issue 1-3 https://doi.org/10.1016/s0009-2614(97)00669-6	journal	August 1997
Time-dependent density functional theory for radicals Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 302, Issue 5-6 https://doi.org/10.1016/s0009-2614(99)00137-2	journal	March 1999
Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy Pollock, Christopher J.; DeBeer, Serena Accounts of Chemical Research, Vol. 48, Issue 11 https://doi.org/10.1021/acs.accounts.5b00309	journal	September 2015
Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime Kowalewski, Markus; Fingerhut, Benjamin P.; Dorfman, Konstantin E. Chemical Reviews, Vol. 117, Issue 19 https://doi.org/10.1021/acs.chemrev.7b00081	journal	September 2017
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00473	journal	August 2015
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory Provorse, Makenzie R.; Habenicht, Bradley F.; Isborn, Christine M. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00559	journal	September 2015
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants Bruner, Adam; LaMaster, Daniel; Lopata, Kenneth Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00511	journal	July 2016
Attosecond X-ray Diffraction Triggered by Core or Valence Ionization of a Dipeptide Cho, Daeheum; Rouxel, Jérémy R.; Kowalewski, Markus Journal of Chemical Theory and Computation, Vol. 14, Issue 1 https://doi.org/10.1021/acs.jctc.7b00920	journal	December 2017
Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations Lacombe, Lionel; Maitra, Neepa T. Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01159	journal	January 2019
Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid–Base Pairs Ekimova, Maria; Kubin, Markus; Ochmann, Miguel The Journal of Physical Chemistry B, Vol. 122, Issue 31 https://doi.org/10.1021/acs.jpcb.8b05424	journal	July 2018
Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays Peng, Bo; Lingerfelt, David B.; Ding, Feizhi The Journal of Physical Chemistry C, Vol. 119, Issue 11 https://doi.org/10.1021/acs.jpcc.5b00263	journal	March 2015
Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy Nguyen, Triet S.; Koh, Joong Hoon; Lefelhocz, Susan The Journal of Physical Chemistry Letters, Vol. 7, Issue 8 https://doi.org/10.1021/acs.jpclett.6b00421	journal	April 2016
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory Nascimento, Daniel R.; DePrince, A. Eugene The Journal of Physical Chemistry Letters, Vol. 8, Issue 13 https://doi.org/10.1021/acs.jpclett.7b01206	journal	June 2017
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State Bruner, Adam; Hernandez, Samuel; Mauger, François The Journal of Physical Chemistry Letters, Vol. 8, Issue 17 https://doi.org/10.1021/acs.jpclett.7b01652	journal	August 2017
Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation Inhester, Ludger; Oostenrijk, Bart; Patanen, Minna The Journal of Physical Chemistry Letters, Vol. 9, Issue 5 https://doi.org/10.1021/acs.jpclett.7b03235	journal	February 2018
Diffraction-Detected Sum Frequency Generation: Novel Ultrafast X-ray Probe of Molecular Dynamics Rouxel, Jérémy R.; Kowalewski, Markus; Mukamel, Shaul The Journal of Physical Chemistry Letters, Vol. 9, Issue 12 https://doi.org/10.1021/acs.jpclett.8b01095	journal	June 2018
Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives Abramavicius, Darius; Palmieri, Benoit; Voronine, Dmitri V. Chemical Reviews, Vol. 109, Issue 6 https://doi.org/10.1021/cr800268n	journal	June 2009
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study Sauri, Vicenta; Serrano-Andrés, Luis; Shahi, Abdul Rehaman Moughal Journal of Chemical Theory and Computation, Vol. 7, Issue 1 https://doi.org/10.1021/ct100478d	journal	December 2010
Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States Liang, Wenkel; Fischer, Sean A.; Frisch, Michael J. Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200485x	journal	October 2011
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory Raghunathan, Shampa; Nest, Mathias Journal of Chemical Theory and Computation, Vol. 8, Issue 3 https://doi.org/10.1021/ct200905z	journal	February 2012
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption Lopata, K.; Van Kuiken, B. E.; Khalil, M. Journal of Chemical Theory and Computation, Vol. 8, Issue 9 https://doi.org/10.1021/ct3005613	journal	August 2012
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400569s	journal	September 2013
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth Journal of Chemical Theory and Computation, Vol. 11, Issue 2 https://doi.org/10.1021/ct500943m	journal	January 2015
Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters Magyar, R. J.; Tretiak, S. Journal of Chemical Theory and Computation, Vol. 3, Issue 3 https://doi.org/10.1021/ct600282k	journal	March 2007
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach Malmqvist, Per Aake.; Rendell, Alistair.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a011	journal	July 1990
Second-order perturbation theory with a CASSCF reference function Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a012	journal	July 1990
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes Dreuw, Andreas; Head-Gordon, Martin Journal of the American Chemical Society, Vol. 126, Issue 12 https://doi.org/10.1021/ja039556n	journal	March 2004
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory Stein, Tamar; Kronik, Leeor; Baer, Roi Journal of the American Chemical Society, Vol. 131, Issue 8 https://doi.org/10.1021/ja8087482	journal	March 2009
Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Kozimor, Stosh A.; Yang, Ping; Batista, Enrique R. Journal of the American Chemical Society, Vol. 131, Issue 34 https://doi.org/10.1021/ja9015759	journal	September 2009
Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100) Besley, Nicholas A.; Noble, Adam The Journal of Physical Chemistry C, Vol. 111, Issue 8 https://doi.org/10.1021/jp065160x	journal	January 2007
Operation of a free-electron laser from the extreme ultraviolet to the water window Ackermann, W.; Asova, G.; Ayvazyan, V. Nature Photonics, Vol. 1, Issue 6 https://doi.org/10.1038/nphoton.2007.76	journal	June 2007
First lasing and operation of an ångstrom-wavelength free-electron laser Emma, P.; Akre, R.; Arthur, J. Nature Photonics, Vol. 4, Issue 9 https://doi.org/10.1038/nphoton.2010.176	journal	August 2010
A compact X-ray free-electron laser emitting in the sub-ångström region Ishikawa, Tetsuya; Aoyagi, Hideki; Asaka, Takao Nature Photonics, Vol. 6, Issue 8 https://doi.org/10.1038/nphoton.2012.141	journal	June 2012
Coherent control with a short-wavelength free-electron laser Prince, K. C.; Allaria, E.; Callegari, C. Nature Photonics, Vol. 10, Issue 3 https://doi.org/10.1038/nphoton.2016.13	journal	February 2016
Coherent soft X-ray pulses from an echo-enabled harmonic generation free-electron laser Rebernik Ribič, Primož; Abrami, Alessandro; Badano, Laura Nature Photonics, Vol. 13, Issue 8 https://doi.org/10.1038/s41566-019-0427-1	journal	May 2019
The influence of initial conditions on charge transfer dynamics Eshuis, Henk; van Voorhis, Troy Physical Chemistry Chemical Physics, Vol. 11, Issue 44 https://doi.org/10.1039/b912085h	journal	January 2009
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals Besley, Nicholas A.; Peach, Michael J. G.; Tozer, David J. Physical Chemistry Chemical Physics, Vol. 11, Issue 44 https://doi.org/10.1039/b912718f	journal	January 2009
From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics Petrone, Alessio; Lingerfelt, David B.; Rega, Nadia Phys. Chem. Chem. Phys., Vol. 16, Issue 44 https://doi.org/10.1039/c4cp04000g	journal	January 2014
Simulation of X-ray absorption spectra with orthogonality constrained density functional theory Derricotte, Wallace D.; Evangelista, Francesco A. Physical Chemistry Chemical Physics, Vol. 17, Issue 22 https://doi.org/10.1039/c4cp05509h	journal	January 2015
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method Guo, Meiyuan; Sørensen, Lasse Kragh; Delcey, Mickaël G. Physical Chemistry Chemical Physics, Vol. 18, Issue 4 https://doi.org/10.1039/c5cp07487h	journal	January 2016
The IPEA dilemma in CASPT2 Zobel, J. Patrick; Nogueira, Juan J.; González, Leticia Chemical Science, Vol. 8, Issue 2 https://doi.org/10.1039/c6sc03759c	journal	January 2017
Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species Norell, Jesper; Jay, Raphael M.; Hantschmann, Markus Physical Chemistry Chemical Physics, Vol. 20, Issue 10 https://doi.org/10.1039/c7cp08326b	journal	January 2018
Ultrafast dissociation features in RIXS spectra of the water molecule Ertan, Emelie; Savchenko, Viktoriia; Ignatova, Nina Physical Chemistry Chemical Physics, Vol. 20, Issue 21 https://doi.org/10.1039/c8cp01807c	journal	January 2018
Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT Fuks, Johanna I.; Lacombe, Lionel; Nielsen, Søren E. B. Physical Chemistry Chemical Physics, Vol. 20, Issue 41 https://doi.org/10.1039/c8cp03957g	journal	January 2018
X-ray Raman optical activity of chiral molecules Rouxel, Jérémy R.; Zhang, Yu; Mukamel, Shaul Chemical Science, Vol. 10, Issue 3 https://doi.org/10.1039/c8sc04120b	journal	January 2019
Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections Segatta, Francesco; Nenov, Artur; Orlandi, Silvia Faraday Discussions, Vol. 221 https://doi.org/10.1039/c9fd00073a	journal	January 2020
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application Fleig, Timo; Olsen, Jeppe; Visscher, Lucas The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590636	journal	August 2003
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590951	journal	August 2003
Time-dependent exchange-correlation current density functionals with memory Kurzweil, Yair; Baer, Roi The Journal of Chemical Physics, Vol. 121, Issue 18 https://doi.org/10.1063/1.1802793	journal	November 2004
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error Ruiz, Eliseo; Alvarez, Santiago; Cano, Joan The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2085171	journal	October 2005
Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories Isborn, Christine M.; Li, Xiaosong The Journal of Chemical Physics, Vol. 129, Issue 20 https://doi.org/10.1063/1.3020336	journal	November 2008
The generalized active space concept in multiconfigurational self-consistent field methods Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3611401	journal	July 2011
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory Zhang, Yu; Biggs, Jason D.; Healion, Daniel The Journal of Chemical Physics, Vol. 137, Issue 19 https://doi.org/10.1063/1.4766356	journal	November 2012
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J. The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477483	journal	November 1998
Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory Sissay, Adonay; Abanador, Paul; Mauger, François The Journal of Chemical Physics, Vol. 145, Issue 9 https://doi.org/10.1063/1.4961731	journal	September 2016
Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul Structural Dynamics, Vol. 4, Issue 5 https://doi.org/10.1063/1.4984241	journal	September 2017
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine Sadybekov, Arman; Krylov, Anna I. The Journal of Chemical Physics, Vol. 147, Issue 1 https://doi.org/10.1063/1.4990564	journal	July 2017
An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene Ehlert, Christopher; Gühr, Markus; Saalfrank, Peter The Journal of Chemical Physics, Vol. 149, Issue 14 https://doi.org/10.1063/1.5050488	journal	October 2018
Ultrafast Soft X-ray Probing of Gas Phase Molecular Dynamics Gühr, Markus Synchrotron Radiation News, Vol. 29, Issue 5 https://doi.org/10.1080/08940886.2016.1220272	journal	September 2016
Binding Energies and Chemical Shifts in ESCA Gelius, U. Physica Scripta, Vol. 9, Issue 3 https://doi.org/10.1088/0031-8949/9/3/001	journal	March 1974
Electron Spectroscopy for Chemical Analysis (E.S.C.A.) Siegbahn, K. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 268, Issue 1184 https://doi.org/10.1098/rsta.1970.0060	journal	November 1970
Many-body theory of core holes Cederbaum, L. S.; Domcke, W.; Schirmer, J. Physical Review A, Vol. 22, Issue 1 https://doi.org/10.1103/physreva.22.206	journal	July 1980
Density-functional theory for time-dependent systems Dhara, Asish K.; Ghosh, Swapan K. Physical Review A, Vol. 35, Issue 1 https://doi.org/10.1103/physreva.35.442	journal	January 1987
Time-dependent density-functional theory for strong-field multiphoton processes: Application to the study of the role of dynamical electron correlation in multiple high-order harmonic generation Tong, Xiao-Min; Chu, Shih-I Physical Review A, Vol. 57, Issue 1 https://doi.org/10.1103/physreva.57.452	journal	January 1998
Demonstration of initial-state dependence in time-dependent density-functional theory Maitra, Neepa T.; Burke, Kieron Physical Review A, Vol. 63, Issue 4 https://doi.org/10.1103/physreva.63.042501	journal	March 2001
Adiabatic approximation in time-dependent reduced-density-matrix functional theory Requist, Ryan; Pankratov, Oleg Physical Review A, Vol. 81, Issue 4 https://doi.org/10.1103/physreva.81.042519	journal	April 2010
Angle dependence of strong-field single and double ionization of carbonyl sulfide Sándor, Péter; Sissay, Adonay; Mauger, François Physical Review A, Vol. 98, Issue 4 https://doi.org/10.1103/physreva.98.043425	journal	October 2018
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/physrevb.23.5048	journal	May 1981
Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds Mortensen, D. R.; Seidler, G. T.; Kas, Joshua J. Physical Review B, Vol. 96, Issue 12 https://doi.org/10.1103/physrevb.96.125136	journal	September 2017
Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition Fuks, Johanna I.; Luo, Kai; Sandoval, Ernesto D. Physical Review Letters, Vol. 114, Issue 18 https://doi.org/10.1103/physrevlett.114.183002	journal	May 2015
X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition Baczewski, A. D.; Shulenburger, L.; Desjarlais, M. P. Physical Review Letters, Vol. 116, Issue 11 https://doi.org/10.1103/physrevlett.116.115004	journal	March 2016
X-Ray Sum Frequency Diffraction for Direct Imaging of Ultrafast Electron Dynamics Rouxel, Jérémy R.; Kowalewski, Markus; Bennett, Kochise Physical Review Letters, Vol. 120, Issue 24 https://doi.org/10.1103/physrevlett.120.243902	journal	June 2018
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/physrevlett.52.997	journal	March 1984
Local density-functional theory of frequency-dependent linear response Gross, E. K. U.; Kohn, Walter Physical Review Letters, Vol. 55, Issue 26 https://doi.org/10.1103/physrevlett.55.2850	journal	December 1985
Local Density-Functional Theory of Frequency-Dependent Linear Response Gross, E. K. U.; Kohn, Walter Physical Review Letters, Vol. 57, Issue 7 https://doi.org/10.1103/physrevlett.57.923.2	journal	August 1986
Harmonic-Potential Theorem: Implications for Approximate Many-Body Theories Dobson, John F. Physical Review Letters, Vol. 73, Issue 16 https://doi.org/10.1103/physrevlett.73.2244	journal	October 1994
Center of Mass and Relative Motion in Time Dependent Density Functional Theory Vignale, G. Physical Review Letters, Vol. 74, Issue 16 https://doi.org/10.1103/physrevlett.74.3233	journal	April 1995
Exact Time-Dependent Exchange-Correlation Potentials for Strong-Field Electron Dynamics Lein, Manfred; Kümmel, Stephan Physical Review Letters, Vol. 94, Issue 14 https://doi.org/10.1103/physrevlett.94.143003	journal	April 2005
Coherent Ultrafast Core-Hole Correlation Spectroscopy: X-Ray Analogues of Multidimensional NMR Schweigert, Igor V.; Mukamel, Shaul Physical Review Letters, Vol. 99, Issue 16 https://doi.org/10.1103/physrevlett.99.163001	journal	October 2007
Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model Kurth, Stefan; Stefanucci, Gianluca The European Physical Journal B, Vol. 91, Issue 6 https://doi.org/10.1140/epjb/e2018-90162-1	journal	June 2018
Time-Dependent Density Functional Response Theory for Molecules Casida, Mark E. Recent Advances in Density Functional Methods https://doi.org/10.1142/9789812830586_0005	book	November 1995
Time-Dependent Density Functional Theory Marques, M. A. L.; Gross, E. K. U. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094449	journal	June 2004
Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species Norell, Jesper; Jay, Raphael M.; Hantschmann, Markus Universität Potsdam https://doi.org/10.25932/publishup-43749	text	January 2019
Coherent Soft X-Ray pulses from an Echo-Enabled Harmonic Generation Free-Electron Laser Rebernik Ribič, Primož; Abrami, Alessandro; Badano, Laura Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2020-00131	text	January 2019
Adiabatic approximation in time-dependent reduced-density-matrix functional theory Requist, Ryan; Pankratov, Oleg arXiv https://doi.org/10.48550/arxiv.0911.0945	text	January 2009
Perspectives on double-excitations in TDDFT Elliott, Peter; Goldson, Sharma; Canahui, Chris arXiv https://doi.org/10.48550/arxiv.1101.3379	text	January 2011
Time-resolved spectroscopy in time dependent density functional theory: An exact condition Fuks, Johanna I.; Luo, Kai; Sandoval, Ernesto D. arXiv https://doi.org/10.48550/arxiv.1412.0586	text	January 2014
Coherent control with a short-wavelength Free Electron Laser Prince, K. C.; Allaria, E.; Callegari, C. arXiv https://doi.org/10.48550/arxiv.1701.03387	text	January 2017
Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds Mortensen, D. R.; Seidler, G. T.; Kas, J. J. arXiv https://doi.org/10.48550/arxiv.1706.09054	text	January 2017
Time-dependent i-DFT exchange-correlation potentials with memory: Applications to the out-of-equilibrium Anderson model Kurth, S.; Stefanucci, G. arXiv https://doi.org/10.48550/arxiv.1803.03244	text	January 2018
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT Fuks, Johanna I.; Lacombe, Lionel; Nielsen, Soeren E. B. arXiv https://doi.org/10.48550/arxiv.1806.10267	text	January 2018
Time-dependent exchange-correlation current density functionals with memory Kurzweil, Yair; Baer, Roi arXiv https://doi.org/10.48550/arxiv.cond-mat/0406456	text	January 2004
Center of mass and relative motion in time dependent density functional theory Vignale, G. arXiv https://doi.org/10.48550/arxiv.cond-mat/9412100	text	January 1994

Cited By (1)

Modern quantum chemistry with [Open]Molcas Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto The Journal of Chemical Physics, Vol. 152, Issue 21 https://doi.org/10.1063/5.0004835	journal	June 2020

Similar Records

iSPECTRON: A simulation interface for linear and nonlinear spectra with ab–initio quantum chemistry software

Journal Article · 2021 · Journal of Computational Chemistry · OSTI ID:1865246

Segatta, Francesco; Nenov, Artur; Nascimento, Daniel R.; +3 more

Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

Journal Article · 2019 · Faraday Discussions · OSTI ID:1803856

Segatta, Francesco; Nenov, Artur; Orlandi, Silvia; +3 more

From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

Journal Article · 2020 · Journal of Physics. B, Atomic, Molecular and Optical Physics · OSTI ID:1776834

Sorensen, S. L.; Zheng, X.; Southworth, S. H.; +10 more

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Atomic spectral lines
Band gap
Chemistry
Feynman diagrams
Four wave mixing
Free electron lasers
Gas phase
Physics
Restricted active-space self-consistent field method
Spectroscopy
Transition moment

Title: X-ray linear and non-linear spectroscopy of the ESCA molecule

Citation Formats

References (113)

Cited By (1)

Similar Records

Related Subjects