Article (Scientific journals)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Tkatchenko, Alexandre; DiStasio, Jr; Car, Roberto et al.
2012In PHYSICAL REVIEW LETTERS, 108 (23)
Peer reviewed
 

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Abstract :
[en] An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self-consistent screening equation of classical electrodynamics. This leads to a seamless description of polarization and depolarization for the polarizability tensor of molecules and solids. The screened long-range many-body vdW energy is obtained from the solution of the Schrodinger equation for a system of coupled oscillators. We show that the screening and the many-body vdW energy play a significant role even for rather small molecules, becoming crucial for an accurate treatment of conformational energies for biomolecules and binding of molecular crystals. The computational cost of the developed theory is negligible compared to the underlying electronic structure calculation.
Disciplines :
Physics
Author, co-author :
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
DiStasio, Jr;  Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
Car, Roberto;  Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
Scheffler, Matthias;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
External co-authors :
yes
Title :
Accurate and Efficient Method for Many-Body van der Waals Interactions
Publication date :
2012
Journal title :
PHYSICAL REVIEW LETTERS
ISSN :
0031-9007
Publisher :
AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, Unknown/unspecified
Volume :
108
Issue :
23
Peer reviewed :
Peer reviewed
Commentary :
Article
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