J
Jeppe Gavnholt
Researcher at Technical University of Denmark
Publications - 6
Citations - 2205
Jeppe Gavnholt is an academic researcher from Technical University of Denmark. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 6, co-authored 6 publications receiving 1816 citations.
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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
Δ self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces
TL;DR: In this article, a modification of the self-consistent field (SDF) method was proposed to calculate energy of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized.
Journal ArticleDOI
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
Jens S. Hummelshøj,David D. Landis,Johannes Voss,T. Jiang,Adem Tekin,Nicolai Bork,Marcin Dulak,Jens Jørgen Mortensen,Lyudmyla Adamska,Jenni Andersin,Jakub Baran,Georgios D. Barmparis,Franziska Bell,A. L. Bezanilla,Jonas Björk,Mårten E. Björketun,F. Bleken,F. Buchter,M. Bürkle,Patrick D. Burton,B. B. Buus,Adrian Calborean,Federico Calle-Vallejo,Simone Casolo,Bert D. Chandler,Dam Hieu Chi,Izabela Czekaj,Soumendu Datta,Abhaya K. Datye,Andrew DeLaRiva,Vito Despoja,S. Dobrin,Mads Engelund,Lara Ferrighi,P. Frondelius,Qiang Fu,A. Fuentes,Joachim Alexander Fürst,A. García-Fuente,Jeppe Gavnholt,R. Goeke,Sigridur Gudmundsdottir,Karl D. Hammond,Heine Anton Hansen,David Hibbitts,E. Hobi,J. G. Howalt,S. L. Hruby,A. Huth,L. Isaeva,Jelena Jelic,I. J. T. Jensen,Katarzyna A. Kacprzak,A. Kelkkanen,D. Kelsey,D. S. Kesanakurthi,Jesper Kleis,P. Klüpfel,I Konstantinov,Richard Korytár,Pekka Koskinen,C. Krishna,Edward L. Kunkes,Ask Hjorth Larsen,J. M. G. Lastra,H. Lin,Olga Lopez-Acevedo,Mauro Mantega,José I. Martínez,I. N. Mesa,Duncan J. Mowbray,J. S. G. Mýrdal,Yuriy Natanzon,Alexandra Nistor,Thomas Olsen,Heesoo Park,Luana S. Pedroza,Vivien Gabriele Petzold,Craig P. Plaisance,Jakob Arendt Rasmussen,Hao Ren,Michele Rizzi,A. S. Ronco,Carsten Rostgaard,Souheil Saadi,L. A. Salguero,Elton J. G. Santos,Aline L. Schoenhalz,J. Shen,M. Smedemand,O. J. Stausholm-Møller,M. Stibius,Mikkel Strange,Haibin Su,Burcin Temel,Anja Toftelund,Vladimir Tripkovic,Marco Vanin,Venkatasubramanian Viswanathan,Aleksandra Vojvodic,S. Wang,Jess Wellendorff,Kristian Sommer Thygesen,Jan Rossmeisl,Thomas Bligaard,Karsten Wedel Jacobsen,Jens K. Nørskov,Tejs Vegge +107 more
TL;DR: A computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory finds the M(1)(Al/Mn/Fe)(BH(4))(4), (Li/Na)Zn(BH (4)(3), and (Na/K)(Ni/Co))(3) alloys are found to be the most promising.
Journal ArticleDOI
Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces
TL;DR: In this article, a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory is presented.
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Structure and reactivity of ruthenium nanoparticles
Jeppe Gavnholt,Jakob Schiøtz +1 more
TL;DR: In this article, a method for obtaining detailed structural information of ruthenium nanoparticles in at least the diameter range from $1.5 to $3.3m was presented, based on an ensemble approach where a large number of low energy structures are collected in an ensemble, from which average properties can be extracted using Boltzmann averaging.