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In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compounds thermodynamic stability. Careful treatment of the correlation effects within a recently developed nonlocal van der Waals density functional (vdW-DF) leads to a good agreement with experiment, favoring the {alpha}-Mg(BH4)2 phase (P6122) and a closely related Mn(BH4)2-prototype phase (P3112) over a large set of polymorphs at low temperatures. Our study demonstrates the need to go beyond (semi)local density functional approximations for a reliable description of crystalline high-valent metal borohydrides.
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in deter
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402 (2003)]. It inclu
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an inherent sparsen
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body starting point. However, while vdW-DF can describe bindin
The fundamental ideas for a non-local density functional theory -- capable of reliably capturing van der Waals interaction -- were already conceived in the 1990s. In 2004, a seminal paper introduced the first practical non-local exchange-correlation