M
Mariana Rossi
Researcher at Max Planck Society
Publications - 89
Citations - 3042
Mariana Rossi is an academic researcher from Max Planck Society. The author has contributed to research in topics: van der Waals force & Density functional theory. The author has an hindex of 29, co-authored 75 publications receiving 2402 citations. Previous affiliations of Mariana Rossi include Fritz Haber Institute of the Max Planck Society & University of Oxford.
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Journal ArticleDOI
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Noa Marom,Alexandre Tkatchenko,Mariana Rossi,Vivekanand V. Gobre,Oded Hod,Matthias Scheffler,Leeor Kronik,Leeor Kronik +7 more
TL;DR: It is found that the semiempirical kinetic-energy-density dependence introduced in the M06 functionals mimics some of the nonlocal correlation needed to describe dispersion, however, long-range contributions are still missing.
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i-PI 2.0: A universal force engine for advanced molecular simulations
Venkat Kapil,Mariana Rossi,Ondrej Marsalek,Ondrej Marsalek,Riccardo Petraglia,Yair Litman,Thomas Spura,Bingqing Cheng,Alice Cuzzocrea,Robert H. Meißner,David M. Wilkins,Benjamin A. Helfrecht,Przemysław Juda,Sébastien P. Bienvenue,Wei Fang,Jan Kessler,Igor Poltavsky,Steven Vandenbrande,Jelle Wieme,Clémence Corminboeuf,Thomas D. Kühne,David E. Manolopoulos,Thomas E. Markland,Jeremy O. Richardson,Alexandre Tkatchenko,Gareth A. Tribello,Veronique Van Speybroeck,Michele Ceriotti +27 more
TL;DR: This second release of i-PI not only includes several new advanced path integral methods, but also offers other classes of algorithms that are moving towards becoming a universal force engine that is both modular and tightly coupled to the driver codes that evaluate the potential energy surface and its derivatives.
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How to remove the spurious resonances from ring polymer molecular dynamics
TL;DR: Numerically how the approximation to quantum dynamics depends on this friction is explored, with a particular emphasis on vibrational spectroscopy: a broad range of frictions approaching optimal damping give similar results, and these results are immune to both the resonance problem of RPMD and the curvature problem of CMD.
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Semiconducting Nanowire-Based Optoelectronic Fibers
Wei Yan,Yunpeng Qu,Tapajyoti Das Gupta,Arouna Darga,Dang Tung Nguyen,Alexis Gérald Page,Mariana Rossi,Michele Ceriotti,Fabien Sorin +8 more
TL;DR: First principles density-functional theory calculations show that this approach enables to tailor the surface energy of crystal facets and favors nanowire growth along a preferred orientation, resulting in fiber-integrated devices of unprecedented performance.
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Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.
TL;DR: It is shown that a proper consideration of van der Waals (vdW) dispersion forces in density-functional theory (DFT) is essential, and a recently developed DFT+vdW approach enables long time-scale ab initio molecular dynamics simulations at an accuracy close to "gold standard" quantum-chemical calculations.