M
Mathias P. Ljungberg
Researcher at Donostia International Physics Center
Publications - 34
Citations - 3428
Mathias P. Ljungberg is an academic researcher from Donostia International Physics Center. The author has contributed to research in topics: Density functional theory & Emission spectrum. The author has an hindex of 19, co-authored 34 publications receiving 2914 citations. Previous affiliations of Mathias P. Ljungberg include Stockholm University & University of Bordeaux.
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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
The inhomogeneous structure of water at ambient conditions
Congcong Huang,Kjartan Thor Wikfeldt,Takashi Tokushima,Dennis Nordlund,Yoshihisa Harada,Uwe Bergmann,Marc Niebuhr,Thomas M. Weiss,Yuka Horikawa,Mikael Leetmaa,Mathias P. Ljungberg,Osamu Takahashi,Annika Lenz,Lars Ojamäe,Alexander P. Lyubartsev,Shik Shin,Lars G. M. Pettersson,Anders Nilsson +17 more
TL;DR: The present results provide experimental evidence that the extreme differences anticipated in the hydrogen-bonding environment in the deeply supercooled regime surprisingly remain in bulk water even at conditions ranging from ambient up to close to the boiling point.
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Theoretical Approximations to X-Ray Absorption Spectroscopy of Liquid Water and Ice
Mikael Leetmaa,Mathias P. Ljungberg,Alexander P. Lyubartsev,Anders Nilsson,Anders Nilsson,Lars G. M. Pettersson +5 more
TL;DR: In this article, the transition potential approach of Triguero et al. was used to compute x-ray absorption spectra (XAS) and its application to calculat...
Journal ArticleDOI
Diffraction and IR/Raman data do not prove tetrahedral water
Mikael Leetmaa,Kjartan Thor Wikfeldt,Mathias P. Ljungberg,Michael Odelius,Jan Swenson,Anders Nilsson,Lars G. M. Pettersson +6 more
TL;DR: The reverse Monte Carlo modeling technique is used to fit two extreme structure models for water to available x-ray and neutron diffraction data in q space as well as to the electric field distribution as a representation of the OH stretch Raman spectrum of dilue HOD in D(2)O.
Journal ArticleDOI
On the range of water structure models compatible with X-ray and neutron diffraction data.
Kjartan Thor Wikfeldt,Mikael Leetmaa,Mathias P. Ljungberg,Anders Nilsson,Lars G. M. Pettersson +4 more
TL;DR: It is concluded that, although diffraction data impose important constraints on the range of possible water structures, additional data are needed to narrow therange of possible structure models.