Accurate and Efficient Method for Many-Body van der Waals Interactions
Accurate and Efficient Method for Many-Body van der Waals Interactions
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DOI：
10.1103/physrevlett.108.236402
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发表时间：
2012-06-07
影响因子：
8.6
通讯作者：
Scheffler, Matthias
中科院分区：
文献类型：
--
作者：
Tkatchenko, Alexandre;DiStasio, Robert A., Jr.;Scheffler, Matthias
一种有效的方法被开发出来，用于对有限带隙分子和固体的频率相关极化率进行微观描述。这是通过将特卡琴科 - 舍夫勒范德华（vdW）方法[《物理评论快报》102, 073005 (2009)]与经典电动力学的自洽屏蔽方程相结合来实现的。这导致了对分子和固体极化率张量的极化和去极化的无缝描述。屏蔽的长程多体范德华能是从耦合振子系统的薛定谔方程的解中获得的。我们表明，即使对于相当小的分子，屏蔽和多体范德华能也起着重要作用，对于生物分子的构象能和分子晶体的结合的精确处理至关重要。与基础的电子结构计算相比，所开发理论的计算成本可以忽略不计。
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.