M
Marco Vanin
Researcher at Technical University of Denmark
Publications - 8
Citations - 2978
Marco Vanin is an academic researcher from Technical University of Denmark. The author has contributed to research in topics: Transition metal & Projector augmented wave method. The author has an hindex of 8, co-authored 8 publications receiving 2503 citations.
Papers
More filters
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
Graphene on metals: A van der Waals density functional study
Marco Vanin,Jens Jørgen Mortensen,André K. Kelkkanen,Juan María García-Lastra,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +5 more
TL;DR: In this paper, the van der Waals density functional (vdW-DF) was used to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces.
Journal ArticleDOI
Localized atomic basis set in the projector augmented wave method
Ask Hjorth Larsen,Marco Vanin,Jens Jørgen Mortensen,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +4 more
TL;DR: An implementation of localized atomic-orbital basis sets in the projector augmented wave PAW formalism within the density-functional theory and it is demonstrated how a grid-quality structure optimization can be performed with significantly reduced computational effort by switching between the grid and basis representations.
Journal ArticleDOI
Electrochemical CO2 and CO reduction on metal-functionalized porphyrin-like graphene
Vladimir Tripkovic,Marco Vanin,Mohammadreza Karamad,Mårten E. Björketun,Karsten Wedel Jacobsen,Kristian Sommer Thygesen,Jan Rossmeisl +6 more
TL;DR: In this article, the porphyrin-like metal-functionalized graphene structures have been investigated as possible catalysts for CO2 and CO reduction to methane or methanol.
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.