Zobrazeno 1 - 7 of 7 pro vyhledávání: '"Carsten Rostgaard"'
1
The atomic simulation environment—a Python library for working with atoms
Autor: Esben L. Kolsbjerg, Thomas Olsen, Ivano E. Castelli, Andrew A. Peterson, Carsten Rostgaard, Joseph Kubal, Jesper Friis, Lasse B. Vilhelmsen, Mikkel Strange, Peter Bjerre Jensen, Jakob Blomqvist, Zhenhua Zeng, Ask Hjorth Larsen, Tristan Maxson, John R. Kitchin, Bjørk Hammer, Marcin Dulak, Kristen Kaasbjerg, Jakob Schiøtz, Michael N. Groves, Rune Christensen, Cory Hargus, Ole Schütt, James R. Kermode, Kristian Sommer Thygesen, Jens Jørgen Mortensen, Michael Walter, Jon Bergmann Maronsson, Tejs Vegge, Steen Lysgaard, Paul C. Jennings, Eric D. Hermes, Karsten Wedel Jacobsen, Lars Pastewka
Publikováno v: Hjorth Larsen, A, JØrgen Mortensen, J, Blomqvist, J, Castelli, I E, Christensen, R, Dułak, M, Friis, J, Groves, M N, Hammer, B, Hargus, C, Hermes, E D, Jennings, P C, Bjerre Jensen, P, Kermode, J, Kitchin, J R, Leonhard Kolsbjerg, E, Kubal, J, Kaasbjerg, K, Lysgaard, S, Bergmann Maronsson, J, Maxson, T, Olsen, T, Pastewka, L, Peterson, A, Rostgaard, C, Schiøtz, J, Schütt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The atomic simulation environment-A Python library for working with atoms ', Journal of Physics Condensed Matter, vol. 29, no. 27, 273002 . https://doi.org/10.1088/1361-648X/aa680e
29:273002
Journal of Physics: Condensed Matter
Hjorth Larsen, A, Mortensen, J J, Blomqvist, J, Castelli, I E, Christensen, R, Dulak, M, Friis, J D, Groves, M N, Hammer, B, Hargus, C, Hermes, E D, Jennings, P C, Jensen, P B, Kermode, J, Kitchin, J R, Kolsbjerg, E L, Kubal, J, Kaasbjerg, K, Lysgaard, S, Maronsson, J B, Maxson, T, Olsen, T, Pastewka, L, Peterson, A T, Rostgaard, C, Schiotz, J, Schutt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The atomic simulation environment-a Python library for working with atoms ', Journal of Physics: Condensed Matter, vol. 29, no. 27, 273002 . https://doi.org/10.1088/1361-648X/aa680e
Larsen, A H, Mortensen, J J, Blomqvist, J, Castelli, I E, Christensen, R, Dulak, M, Friis, J, Groves, M, Hammer, B, Hargus, C, Hermes, E, C. Jennings, P, Jensen, P B, Kermode, J, Kitchin, J, Kolsbjerg, E, Kubal, J, Kaasbjerg, K, Lysgaard, S, Maronsson, J B, Maxson, T, Olsen, T, Pastewka, L, Peterson, A, Rostgaard, C, Schiøtz, J, Schütt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The Atomic Simulation Environment-A Python library for working with atoms ', Journal of Physics Condensed Matter, vol. 29, 273002 . https://doi.org/10.1088/1361-648X/aa680e
The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of P
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46c0ac859c5925a8a1c7d000054ffd5b
https://doi.org/10.1088/1361-648x/aa680e
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2
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
Autor: Tapio T. Rantala, Mikkel Strange, Jens Jørgen Mortensen, Carsten Rostgaard, Georgios A. Tritsaris, Hannu Häkkinen, Mathias P. Ljungberg, Michael Walter, Jakob Schiøtz, V. Haikola, Lauri Lehtovaara, Risto M. Nieminen, Bjørk Hammer, Jens K. Nørskov, Georg K. H. Madsen, Kristian Sommer Thygesen, Mikael Kuisma, Thomas Olsen, Ask Hjorth Larsen, Lara Ferrighi, Karsten Wedel Jacobsen, Jussi Ojanen, Vivien Gabriele Petzold, Heine Anton Hansen, Martti J. Puska, Marcin Dulak, Olga Lopez-Acevedo, Henrik H. Kristoffersen, Marco Vanin, Jingzhe Chen, Jeppe Gavnholt, Nichols A. Romero, Poul Georg Moses, Christian Glinsvad, J. Enkovaara, Jess Stausholm-Møller
Publikováno v: Enkovaara, J, Rostgaard, C, Mortensen, J J, Chen, J, Dułak, M, Ferrighi, L, Gavnholt, J, Glinsvad, C, Haikola, V, Hansen, H A, Kristoffersen, H H, Kuisma, M, Larsen, A H, Lehtovaara, L, Ljungberg, M, Lopez-Acevedo, O, Moses, P G, Ojanen, J, Olsen, T, Petzold, V G, Romero, N A, Stausholm-Møller, J, Strange, M, Tritsaris, G, Vanin, M, Walter, M, Hammer, B, Häkkinen, H, Madsen, G K H, Nieminen, R M, Nørskov, J K, Puska, M, Rantala, T T, Schiøtz, J, Thygesen, K S & Jacobsen, K W 2010, ' Electronic structure calculations with GPAW : a real-space implementation of the projector augmented-wave method ', Journal of Physics: Condensed Matter, vol. 22, no. 25, pp. 253202 . https://doi.org/10.1088/0953-8984/22/25/253202
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d572e4895f5a2c6a1053bd4bb2471783
https://pubmed.ncbi.nlm.nih.gov/21393795
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3
Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions
Autor: Kristian Sommer Thygesen, Hannu Häkkinen, Carsten Rostgaard, Mikkel Strange
Publikováno v: Physical Review B. 83
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchang
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::16d1145a7f01f623707e4931d7c6353c
https://doi.org/10.1103/physrevb.83.115108
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4
Fully self-consistent GW calculations for molecules
Autor: Karsten Wedel Jacobsen, Carsten Rostgaard, Kristian Sommer Thygesen
Publikováno v: Rostgaard, C, Jacobsen, K W & Thygesen, K S 2010, ' Fully self-consistent GW calculations for molecules ', Physical Review B Condensed Matter, vol. 81, no. 8, pp. 085103 . https://doi.org/10.1103/PhysRevB.81.085103
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the projector augme
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84330041756a3688bf421e3a56cd6933
https://doi.org/10.1103/physrevb.81.085103
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6
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
Autor: Carsten Rostgaard, Angel Rubio, Kristian Sommer Thygesen, Juan María García-Lastra
Publikováno v: García Lastra, J M, Rostgaard, C, Rubio, A & Thygesen, K S 2009, ' Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces ', Physical Review B Condensed Matter, vol. 80, no. 24, pp. 245427 . https://doi.org/10.1103/PhysRevB.80.245427
Digital.CSIC. Repositorio Institucional del CSIC
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7 páginas, 7 figuras, 1 tabla.-- PACS number(s): 85.65.+h, 31.70.Dk, 71.10.-w, 73.20.-r
On the basis of first-principles G0W0 calculations we systematically study how the electronic levels of a benzene molecule are renormalized by substrate pol
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f851944ac4ad10e87f5ba79327a4dac
https://doi.org/10.1103/physrevb.80.245427
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7
Time-dependent density-functional theory in the projector augmented-wave method
Autor: Hannu Häkkinen, Carsten Rostgaard, Lauri Lehtovaara, Jens Jørgen Mortensen, Michael Walter, Jussi Enkovaara, Martti J. Puska
Publikováno v: Walter, M, Häkkinen, H, Lehtovaara, L, Puska, M, Enkovaara, J, Rostgaard, C & Mortensen, J J 2008, ' Time-dependent density-functional theory in the projector augmented-wave method ', Journal of Chemical Physics, vol. 128, no. 24, pp. 244101 . https://doi.org/10.1063/1.2943138
We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are com
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e6b5ed1d5596ebc6d2689f52c496e99
https://aaltodoc.aalto.fi/handle/123456789/17872
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