The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction (English)
- New search for: Luppi, Eleonora
- New search for: Luppi, Eleonora
- New search for: Head-Gordon, Martin
In:
The journal of chemical physics
;
139
, 16
; 164121-164121
;
2013
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ISSN:
- Article (Journal) / Print
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Title:The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
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Contributors:Luppi, Eleonora ( author ) / Head-Gordon, Martin
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Published in:The journal of chemical physics ; 139, 16 ; 164121-164121
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2013
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 139, Issue 16
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 161101
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Communication: Ultrafast vibrational dynamics of hydrogen bond network terminated at the air/water interface: A two-dimensional heterodyne-detected vibrational sum frequency generation studySingh, Prashant Chandra / Nihonyanagi, Satoshi / Yamaguchi, Shoichi / Tahara, Tahei et al. | 2013
- 161102
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Communication: Fine discretization of pair interactions and an approximate analytical strategy for predicting equilibrium behavior of complex fluidsHollingshead, Kyle B. / Jain, Avni / Truskett, Thomas M. et al. | 2013
- 161103
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Communication: Site-dependent reactivity between chlorine atoms and mixed-chain-length alkanethiolate monolayersLee, David Y. / Kandel, S. Alex et al. | 2013
- 164101
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Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. TheoryMaschio, Lorenzo / Kirtman, Bernard / Re´rat, Michel / Orlando, Roberto / Dovesi, Roberto et al. | 2013
- 164102
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Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experimentsMaschio, Lorenzo / Kirtman, Bernard / Re´rat, Michel / Orlando, Roberto / Dovesi, Roberto et al. | 2013
- 164103
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Sub-Ohmic spin-boson model with off-diagonal coupling: Ground state propertiesLu¨, Zhiguo / Duan, Liwei / Li, Xin / Shenai, Prathamesh M. / Zhao, Yang et al. | 2013
- 164104
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Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compoundsMeo, F. Di / Trouillas, P. / Adamo, C. / Sancho-Garci´a, J. C. et al. | 2013
- 164105
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Neural networks for local structure detection in polymorphic systemsGeiger, Philipp / Dellago, Christoph et al. | 2013
- 164106
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Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressureLippert, Ross A. / Predescu, Cristian / Ierardi, Douglas J. / Mackenzie, Kenneth M. / Eastwood, Michael P. / Dror, Ron O. / Shaw, David E. et al. | 2013
- 164107
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Extension of the non-Markovian Energy-Corrected Sudden model to the case of parallel and perpendicular infrared bandsBuldyreva, Jeanna / Daneshvar, Leila et al. | 2013
- 164108
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Control of Turing patterns and their usage as sensors, memory arrays, and logic gatesMuzika, Frantisˇek / Schreiber, Igor et al. | 2013
- 164109
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N-density representability and the optimal transport limit of the Hohenberg-Kohn functionalFriesecke, Gero / Mendl, Christian B. / Pass, Brendan / Cotar, Codina / Klu¨ppelberg, Claudia et al. | 2013
- 164110
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Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculationsRuiz-Serrano, A´lvaro / Skylaris, Chris-Kriton et al. | 2013
- 164111
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Time-dependent resonant scattering: An analytical approachLecomte, J. M. / Kirrander, Adam / Jungen, Ch. et al. | 2013
- 164112
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Chemical oscillator as a generalized Rayleigh oscillatorGhosh, Shyamolina / Ray, Deb Shankar et al. | 2013
- 164113
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Coherent-control of linear signals: Frequency-domain analysisMukamel, Shaul et al. | 2013
- 164114
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Ionization potentials of semiconductors from first-principlesJiang, Hong / Shen, Yu-Chen et al. | 2013
- 164115
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On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clustersMancini, John S. / Bowman, Joel M. et al. | 2013
- 164116
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Efficient and accurate treatment of weak pairs in local CCSD(T) calculationsMasur, Oliver / Usvyat, Denis / Schu¨tz, Martin et al. | 2013
- 164117
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Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximationsKohut, Sviataslau V. / Staroverov, Viktor N. et al. | 2013
- 164118
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Non-perturbative treatment of molecules in linear magnetic fields: Calculation of anapole susceptibilitiesTellgren, Erik I. / Fliegl, Heike et al. | 2013
- 164119
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An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of NSharkey, Keeper L. et al. | 2013
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Single molecule counting statistics for systems with periodic drivingZheng, Yujun / Brown, Frank L. H. / 郑雨军 et al. | 2013
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The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interactionLuppi, Eleonora / Head-Gordon, Martin et al. | 2013
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Kernels of the linear Boltzmann equation for spherical particles and rough hard sphere particlesKhurana, Saheba / Thachuk, Mark et al. | 2013
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Mechanisms in environmentally assisted one-photon phase controlPachón, Leonardo A. / Brumer, Paul et al. | 2013
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Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctionsAmaran, Saieswari / Kosloff, Ronnie / Tomza, Michał / Skomorowski, Wojciech / Pawłowski, Filip / Moszynski, Robert / Rybak, Leonid / Levin, Liat / Amitay, Zohar / Berglund, J. Martin et al. | 2013
- 164201
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High-precision and high-accuracy rovibrational spectroscopy of molecular ionsHodges, James N. / Perry, Adam J. / Jenkins, Paul A. / Siller, Brian M. / McCall, Benjamin J. et al. | 2013
- 164301
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Stability of fluctuating and transient aggregates of amphiphilic solutes in aqueous binary mixtures: Studies of dimethylsulfoxide, ethanol, and tert-butyl alcoholBanerjee, Saikat / Bagchi, Biman et al. | 2013
- 164302
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethaneCharmet, Andrea Pietropolli / Stoppa, Paolo / Tasinato, Nicola / Giorgianni, Santi / Barone, Vincenzo / Biczysko, Malgorzata / Bloino, Julien / Cappelli, Chiara / Carnimeo, Ivan / Puzzarini, Cristina et al. | 2013
- 164303
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Phonon-induced pure-dephasing of luminescence, multiple exciton generation, and fission in silicon clustersLiu, Jin / Neukirch, Amanda J. / Prezhdo, Oleg V. et al. | 2013
- 164304
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Photo excitation and laser detachment of C60− anions in a storage ringSto&slash;chkel, K. / Andersen, J. U. et al. | 2013
- 164305
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The stereodynamics of the Penning ionization of water by metastable neon atomsBrunetti, Brunetto Giovanni / Candori, Pietro / Falcinelli, Stefano / Pirani, Fernando / Vecchiocattivi, Franco et al. | 2013
- 164306
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Systematic theoretical studies of the interaction of 1,4-diazabicyclo [2.2.2]octane (DABCO) with rare gasesMathivon, Kevin / Linguerri, Roberto / Hochlaf, Majdi et al. | 2013
- 164307
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Cross sections for the formation of H(nKumagai, Yoshiaki et al. | 2013
- 164307
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Cross sections for the formation of H(n = 2) atom via superexcited states in photoexcitation of methane and ammoniaKumagai, Yoshiaki / Odagiri, Takeshi / Nakano, Motoyoshi / Tanabe, Takehiko / Suzuki, Isao H. / Hosaka, Kouichi / Kitajima, Masashi / Kouchi, Noriyuki et al. | 2013
- 164308
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Structural transition of zinc oxide cluster cations: Smallest tube like structure at (ZnO)6+Koyasu, Kiichirou / Komatsu, Kunihiko / Misaizu, Fuminori et al. | 2013
- 164309
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Three body dissociation of CS22+ subsequent to various S(2p) Auger transitionsSaha, K. / Banerjee, S. B. / Bapat, B. et al. | 2013
- 164310
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The H + CO ⇌ HCO reaction studied by ab initio benchmark calculationsPeters, Phillip S. / Duflot, Denis / Wiesenfeld, Laurent / Toubin, Ce´line et al. | 2013
- 164311
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Study of argon flowing afterglow with nitrogen injectionMaza´nkova´, V. / Trunec, D. / Krcˇma, F. et al. | 2013
- 164312
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A parallel tempering based study of Coulombic explosion and identification of dissociating fragments in charged noble gas clustersTalukder, Srijeeta / Sen, Shrabani / Neogi, Soumya Ganguly / Chaudhury, Pinaki et al. | 2013
- 164313
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A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complexGalbis, E. / Giglio, E. / Gervais, B. et al. | 2013
- 164314
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Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculationsBe´gue´, Didier / Baraille, Isabelle / Andersen, Heidi Gade / Wentrup, Curt et al. | 2013
- 164315
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Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N NLi, Hui et al. | 2013
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Electromagnetically induced transparency and fluorescence in blockaded Rydberg atomic systemLi, Cheng / Zheng, Huaibin / Zhang, Zhaoyang / Yao, Xin / Zhang, Yunzhe / Zhang, Yiqi / Zhang, Yanpeng et al. | 2013
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The effect of sulfur covalent bonding on the electronic shells of silver clustersPedicini, Anthony F. / Reber, Arthur C. / Khanna, Shiv N. et al. | 2013
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Resonant photoemission at the iron M-edge of Fe(CO)5Sistrunk, E. / Grilj, J. / McFarland, B. K. / Rohlén, J. / Aguilar, A. / Gühr, M. et al. | 2013
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New insights into designing metallacarborane based room temperature hydrogen storage mediaBora, Pankaj Lochan / Singh, Abhishek K. et al. | 2013
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CO dissociation on iron nanoparticles: Size and geometry effectsMelander, Marko / Latsa, Ville / Laasonen, Kari et al. | 2013
- 164501
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Self-Consistent Ornstein-Zernike Approximation (SCOZA) and exact second virial coefficients and their relationship with critical temperature for colloidal or protein suspensions with short-ranged attractive interactionsGazzillo, Domenico / Pini, Davide et al. | 2013
- 164502
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Dimensional dependence of the Stokes–Einstein relation and its violationCharbonneau, Benoit / Charbonneau, Patrick / Jin, Yuliang / Parisi, Giorgio / Zamponi, Francesco et al. | 2013
- 164503
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Stokes shift dynamics of ionic liquids: Solute probe dependence, and effects of self-motion, dielectric relaxation frequency window, and collective intermolecular solvent modesDaschakraborty, Snehasis / Pal, Tamisra / Biswas, Ranjit et al. | 2013
- 164504
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Dielectric relaxation of long-chain glass-forming monohydroxy alcoholsGao, Yanqin / Tu, Wenkang / Chen, Zeming / Tian, Yongjun / Liu, Riping / Wang, Li-Min et al. | 2013
- 164505
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Common behavior of the critical properties of the 2D and 3D square-well fluidsReyes, Yuri / Flores-Sandoval, Ce´sar A. / Orea, Pedro et al. | 2013
- 164506
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A quantum molecular dynamics study of aqueous solvation dynamicsVidela, Pablo E. / Rossky, Peter J. / Laria, D. et al. | 2013
- 164507
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Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulationsCelli, Milva / Powers, Anna / Colognesi, Daniele / Xu, Minzhong / Bacˇic´, Zlatko / Ulivi, Lorenzo et al. | 2013
- 164508
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Facilitation and correlation of flow in metallic supercooled liquidZhang, Meng / Liu, Lin / Wu, Yue et al. | 2013
- 164509
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The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentialsGereben, Orsolya / Pusztai, La´szlo´ et al. | 2013
- 164510
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Excess protons in water-acetone mixtures. II. A conductivity studySemino, Roci´o / Longinotti, M. Paula et al. | 2013
- 164511
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Superstrong nature of covalently bonded glass-forming liquids at select compositionsGunasekera, K. / Bhosle, S. / Boolchand, P. / Micoulaut, M. et al. | 2013
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Local vibrational properties of GaAs studied by extended X-ray absorption fine structureAhmed, S. I. / Aquilanti, G. / Novello, N. / Olivi, L. / Grisenti, R. / Fornasini, P. et al. | 2013
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Molecular dynamics study of nanobubbles in the equilibrium Lennard-Jones fluidZhukhovitskii, D. I. et al. | 2013
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Vibrational dynamics of a non-degenerate ultrafast rotor: The (C12,C13)-oxalate ionKuroda, Daniel G. / Abdo, Mohannad / Chuntonov, Lev / Smith, Amos B. / Hochstrasser, Robin M. et al. | 2013
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Two-dimensional core-softened model with water like properties: Monte Carlo and integral equation studyUrbic, Tomaz et al. | 2013
- 164701
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Local order variations in confined hard-sphere fluidsNyga˚rd, Kim / Sarman, Sten / Kjellander, Roland et al. | 2013
- 164702
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Mechanisms of H2O desorption from amorphous solid water by 157-nm irradiation: An experimental and theoretical studyDeSimone, Alice J. / Crowell, Vernon D. / Sherrill, C. David / Orlando, Thomas M. et al. | 2013
- 164703
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Strain effects on ensemble populations in AuPd/Pd(100) surface alloysStephens, J. Adam / Hwang, Gyeong S. et al. | 2013
- 164704
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Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materialsCai, Y. / Zhao, F. P. / An, Q. / Wu, H. A. / Goddard, W. A. / Luo, S. N. et al. | 2013
- 164705
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A simple mechanism for emergent chirality in achiral hard particle assemblyCarmichael, Scott P. / Shell, M. Scott et al. | 2013
- 164706
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Adsorption and reaction of acetylene on clean and oxygen-precovered Pd(100) studied with high-resolution X-ray photoelectron spectroscopyHo¨fert, O. / Lorenz, M. P. A. / Streber, R. / Zhao, W. / Bayer, A. / Steinru¨ck, H.-P. / Papp, C. et al. | 2013
- 164707
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Hydrodynamic instability in the open system of the iodate–arsenous acid reactionPo´pity-To´th, E´va / Pimienta, Ve´ronique / Horva´th, Dezso˝ / To´th, A´gota et al. | 2013
- 164708
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Divalent pseudoatoms for modeling Si(100) surfacesGamoke, Benjamin C. / Das, Ujjal / Hratchian, Hrant P. / Raghavachari, Krishnan et al. | 2013
- 164709
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MCTDH study on vibrational states of the CO/Cu(100) systemMeng, Qingyong / Meyer, Hans-Dieter et al. | 2013
- 164710
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Polymerization of nitrogen in lithium azideWang, Xiaoli / Li, Jianfu / Botana, Jorge / Zhang, Meiguang / Zhu, Hongyang / Chen, Li / Liu, Hongmei / Cui, Tian / Miao, Maosheng et al. | 2013
- 164711
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Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid, and p-coumaric acid in single wall carbon nanotubesAnastassiou, Alexandros / Karahaliou, Elena K. / Alexiadis, Orestis / Mavrantzas, Vlasis G. et al. | 2013
- 164712
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Modified energetics and growth kinetics on H-terminated GaAs (110)Galiana, B. / Benedicto, M. / Di´ez-Merino, L. / Lorbek, S. / Hlawacek, G. / Teichert, C. / Tejedor, P. et al. | 2013
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Engineering the plasmonic optical properties of cubic silver nanostructures based on Fano resonanceYang, Zhi / Wang, Minqiang / Song, Xiaohui / Deng, Jianping / Yao, Xi / 杨智 / 汪敏强 / 宋孝辉 / 邓建平 / 姚熹 et al. | 2013
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Cause of the fragile-to-strong transition observed in water confined in C-S-H gelMonasterio, Manuel / Jansson, Helén / Gaitero, Juan J. / Dolado, Jorge S. / Cerveny, Silvina et al. | 2013
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Immobilization of [60]fullerene on silicon surfaces through a calix[8]arene layerBusolo, Filippo / Silvestrini, Simone / Armelao, Lidia / Maggini, Michele et al. | 2013
- 164901
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Distinction in binding of peptides (P2E) and its mutations (P2G, P2Q) to a graphene sheet via a hierarchical coarse-grained Monte Carlo simulationPandey, R. B. / Farmer, B. L. et al. | 2013
- 164902
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Tension moderation and fluctuation spectrum in simulated lipid membranes under an applied electric potentialLoubet, Bastien / Lomholt, Michael Andersen / Khandelia, Himanshu et al. | 2013
- 164903
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Fluctuation driven height reduction of crosslinked polymer brushes: A Monte Carlo studyLang, M. / Hoffmann, M. / Dockhorn, R. / Werner, M. / Sommer, J.-U. et al. | 2013
- 164904
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Large scale behavior of a two-dimensional model of anisotropic branched polymersKnezˇevic´, Milan / Knezˇevic´, Dragica et al. | 2013
- 164905
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Anisotropic diffusion of concentrated hard-sphere colloids near a hard wall studied by evanescent wave dynamic light scatteringMichailidou, V. N. / Swan, J. W. / Brady, J. F. / Petekidis, G. et al. | 2013
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The escape of a charged dendrimer from an oppositely charged planar surfaceWelch, P. M. et al. | 2013
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Treadmilling and length distributions of active polar filamentsErlenkämper, C. / Kruse, K. et al. | 2013
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Interfacial exciplex formation in bilayers of conjugated polymersNobuyasu, R. S. / Araujo, K. A. S. / Cury, L. A. / Jarrosson, T. / Serein-Spirau, F. / Lère-Porte, J.-P. / Dias, F. B. / Monkman, A. P. et al. | 2013
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Dipolar Poisson-Boltzmann approach to ionic solutions: A mean field and loop expansion analysisLevy, Amir / Andelman, David / Orland, Henri et al. | 2013
- 165101
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Statistical mechanics of DNA rupture: Theory and simulationsNath, S. / Modi, T. / Mishra, R. K. / Giri, D. / Mandal, B. P. / Kumar, S. et al. | 2013
- 165102
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Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scatteringPeters, Judith / Kneller, Gerald R. et al. | 2013
- 165103
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The universality of β-hairpin misfolding indicated by molecular dynamics simulationsShao, Qiang / Wang, Jinan / Shi, Jiye / Zhu, Weiliang et al. | 2013
- 165104
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Exploring chemical reaction mechanisms through harmonic Fourier beads path optimizationKhavrutskii, Ilja V. / Smith, Jason B. / Wallqvist, Anders et al. | 2013
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Myths and verities in protein folding theories: From Frank and Evans iceberg-conjecture to explanation of the hydrophobic effectBen-Naim, Arieh et al. | 2013
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Mechanism of ion permeation through a model channel: Roles of energetic and entropic contributionsSumikama, Takashi / Saito, Shinji / Ohmine, Iwao et al. | 2013
- 166101
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Note: Vibrationally mediated photodissociation of carbon dioxide cationMao, Rui / Zhang, Qun / Chen, Min / He, Chao / Zhou, Dan-na / Bai, Xi-lin / Zhang, Limin / Chen, Yang et al. | 2013
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Note: Parameter-independent bounding of the stochastic Michaelis-Menten steady-state intrinsic noise varianceWidmer, L. A. / Stelling, J. / Doyle, F. J. et al. | 2013
- 167101
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Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]Maschio, Lorenzo / Kirtman, Bernard / Re´rat, Michel / Orlando, Roberto / Dovesi, Roberto et al. | 2013
- 169901
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Publisher's Note: “Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms” [J. Chem. Phys. 139, 134115 (2013)]Kim, Inkoo / Lee, Yoon Sup et al. | 2013
- 169902
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Publisher's Note: “Reactive scattering dynamics of rotational wavepackets: A case study using the model H + H2 and F + H2 reactions with aligned and anti-aligned H2” [J. Chem. Phys. 139, 104315 (2013)]Eyles, C. J. / Leibscher, M. et al. | 2013
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Erratum: “Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle” [Cavalli, Andrea / Camilloni, Carlo / Vendruscolo, Michele et al. | 2013
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Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO–H2 dimer and frequency shifts of CO in (para-H2)N N = 1–20 clustersLi, Hui / Zhang, Xiao-Long / Le Roy, Robert J. / Roy, Pierre-Nicholas et al. | 2013
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An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functionsSharkey, Keeper L. / Kirnosov, N. / Adamowicz, Ludwik et al. | 2013