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学術論文

Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications

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Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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引用

DiStasio, R. A., Tkatchenko, A., Scheffler, M., & Car, R. (2014). Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications. Abstracts of Papers of the American Chemical Society, 248:.


引用: http://hdl.handle.net/11858/00-001M-0000-0026-AA58-7
要旨
In this work, we have developed an efficient method for obtaining an accurate description of van der Waals (vdW) interactions that includes both long-range Coulomb electrodynamic response screening effects as well as treatment of the many-body vdW energy to infinite order. This method goes beyond the standard C6/R6pairwise additive approximation and can easily be coupled to a wide array of theoretical methods, ranging from classical force fields to higher-level quantum chemical calculations. To demonstrate the increasingly important role played by many-body vdW interactions in large, structurally complex molecular systems, we use this method to investigate several pertinent molecular properties, such as binding energies/affinities in gas-phase molecular dimers and supramolecular complexes, relative conformational energetics in small polypeptides, and thermodynamic stabilities among competing molecular crystal polymorphs.