Journal ArticleDOI
Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory
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In this article, the utility of density functional theory (DFT) in conjunction with the transition potential (TP) method to simulate x-ray-absorption spectra is explored.Abstract:
We explore the utility of density-functional theory ~DFT! in conjunction with the transition-potential ~TP! method to simulate x-ray-absorption spectra Calculations on a set of small carbon-containing molecules and chemisorbed species show that this provides a viable option for obtaining excitation energies and oscillator strengths close to the experimental accuracy of core-valence transitions Systematic variations in energy positions and intensities of the different spectra in the test series have been investigated, and comparison is made with respect to the static exchange-, self-consistent-field, and explicit electron-correlation methods The choice between standard exchange-correlation functionals is shown to be of little consequence for the valence resonant, here p*, parts of the x-ray-absorption spectra, while the long-range behavior of presently available functionals is found not to be completely satisfactory for Rydberg-like transitions Implementing a basis set augmentation technique, one finds that DFT methods still account well for most of the salient features in the near-edge x-ray-absorption spectra, save for the multielectron transitions in the near continuum, and for some loss of Rydberg structure For clusters modeling surface adsorbates, the DFT transition potential method reproduces well the spectral compression and intensity reduction for the valence level absorption compared to the free phase, provided fairly large clusters are taken into account While for near-edge x-ray-absorption fine-structure ~NEXAFS! spectra of free molecules the DFT-TP and Hartree-Fock/static exchange methods have complementary advantages, the DFT-TP method is clearly to be preferred when using clusters to simulate NEXAFS spectra of surface adsorbates @S0163-1829~98!00136-2#read more
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Journal ArticleDOI
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J. Enkovaara,Carsten Rostgaard,Jens Jørgen Mortensen,Jingzhe Chen,Marcin Dulak,Lara Ferrighi,Jeppe Gavnholt,Christian Glinsvad,V. Haikola,Heine Anton Hansen,Henrik H. Kristoffersen,Mikael Kuisma,Ask Hjorth Larsen,Lauri Lehtovaara,Mathias P. Ljungberg,Olga Lopez-Acevedo,Poul Georg Moses,Jussi Ojanen,Thomas Olsen,Vivien Gabriele Petzold,Nichols A. Romero,Jess Stausholm-Møller,Mikkel Strange,Georgios A. Tritsaris,Marco Vanin,Michael Walter,Bjørk Hammer,Hannu Häkkinen,Georg K. H. Madsen,Risto M. Nieminen,Jens K. Nørskov,Martti J. Puska,Tapio T. Rantala,Jakob Schiøtz,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +35 more
TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.
Journal ArticleDOI
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kühne,Marcella Iannuzzi,Mauro Del Ben,Vladimir V. Rybkin,Patrick Seewald,Frederick Stein,Teodoro Laino,Rustam Z. Khaliullin,Ole Schütt,Florian Schiffmann,Dorothea Golze,Jan Wilhelm,Sergey Chulkov,Mohammad Hossein Bani-Hashemian,Valéry Weber,Urban Borštnik,Mathieu Taillefumier,Alice Shoshana Jakobovits,A. Lazzaro,Hans Pabst,Tiziano Müller,Robert Schade,Manuel Guidon,Samuel Andermatt,Nico Holmberg,Gregory K. Schenter,Anna Hehn,Augustin Bussy,Fabian Belleflamme,Gloria Tabacchi,Andreas Glöß,Michael Lass,Iain Bethune,Christopher J. Mundy,Christian Plessl,Matthew Watkins,Joost VandeVondele,Matthias Krack,Jürg Hutter +38 more
TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.
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Structure and bonding of water on Pt(111).
Hirohito Ogasawara,B. Brena,Dennis Nordlund,Dennis Nordlund,M. Nyberg,Alexander Pelmenschikov,Lars G. M. Pettersson,Anders Nilsson,Anders Nilsson +8 more
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Journal ArticleDOI
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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