week ending 8 JUNE 2012 | Alexandre Tkatchenko, Robert A. DiStasio, Jr., Roberto Car, Matthias Scheffler
The paper presents an efficient method for accurately describing van der Waals (vdW) interactions in finite-gap molecules and solids. The method combines the Tkatchenko-Scheffler (TS) vdW method with the self-consistent screening equation of classical electrodynamics to account for both short-range and long-range electrostatic screening effects. This approach seamlessly integrates polarization and depolarization, improving the accuracy of the polarizability tensor. The screened long-range many-body vdW energy is obtained by solving the Schrödinger equation for coupled oscillators. The method is shown to be significantly more accurate than existing methods, particularly for small molecules and biomolecules, where the screening and many-body effects are crucial. The computational cost of the method is minimal compared to the underlying electronic structure calculations, making it suitable for large-scale simulations. The authors benchmark the method using various databases and molecular systems, demonstrating its superior performance in predicting binding energies and conformational stabilities.The paper presents an efficient method for accurately describing van der Waals (vdW) interactions in finite-gap molecules and solids. The method combines the Tkatchenko-Scheffler (TS) vdW method with the self-consistent screening equation of classical electrodynamics to account for both short-range and long-range electrostatic screening effects. This approach seamlessly integrates polarization and depolarization, improving the accuracy of the polarizability tensor. The screened long-range many-body vdW energy is obtained by solving the Schrödinger equation for coupled oscillators. The method is shown to be significantly more accurate than existing methods, particularly for small molecules and biomolecules, where the screening and many-body effects are crucial. The computational cost of the method is minimal compared to the underlying electronic structure calculations, making it suitable for large-scale simulations. The authors benchmark the method using various databases and molecular systems, demonstrating its superior performance in predicting binding energies and conformational stabilities.