Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces

2000 ◽  
Vol 62 (15) ◽  
pp. 10038-10045 ◽  
Author(s):  
John F. Dobson ◽  
Jun Wang
Keyword(s):  
Van Der Waals ◽  
Electron Gas ◽  
Van Der Waals Forces ◽  
Local Exchange ◽  
Correlation Kernel ◽  
Exchange Correlation

SELF-ENERGY REVISION OPERATOR THEORY FOR THE MANY-BODY PROBLEM: APPLICATION TO DYNAMICAL PROPERTIES OF THE ELECTRON GAS

2001 ◽  
Vol 15 (19n20) ◽  
pp. 2595-2610 ◽  
Author(s):  
YASUTAMI TAKADA
Keyword(s):  
Density Functional ◽  
Body Problem ◽  
Dynamic Properties ◽  
Electron Gas ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Self Energy ◽  
The Many

An approximation scheme is proposed for implementing the algorithm to obtain the exact self-energy in the many-body problem [Phys. Rev.B52, 12708 (1995)]. This scheme relates the self-energy revision operator ℱ, the key quantity in the algorithm, with fxc(q,ω) the frequency-dependent exchange-correlation kernel appearing in the time-dependent density functional theory. We illustrate this scheme by applying it to the calculation of dynamic properties of the electron gas at metallic densities.

Self-Assembly of a Chiral Cubic Three-Connected Net from the High Symmetry Molecules C60 and SnI4

2020 ◽  
Author(s):  
Daniel B. Straus ◽  
Robert J. Cava
Keyword(s):  
Organic Synthesis ◽  
Self Assembly ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
High Symmetry ◽  
Molecular Chirality ◽  
Chiral Materials ◽  
Self Assembled ◽  
Chiral Centers

The design of new chiral materials usually requires stereoselective organic synthesis to create molecules with chiral centers. Less commonly, achiral molecules can self-assemble into chiral materials, despite the absence of intrinsic molecular chirality. Here, we demonstrate the assembly of high-symmetry molecules into a chiral van der Waals structure by synthesizing crystals of C<sub>60</sub>(SnI<sub>4</sub>)<sub>2</sub> from icosahedral buckminsterfullerene (C<sub>60</sub>) and tetrahedral SnI4 molecules through spontaneous self-assembly. The SnI<sub>4</sub> tetrahedra template the Sn atoms into a chiral cubic three-connected net of the SrSi<sub>2</sub> type that is held together by van der Waals forces. Our results represent the remarkable emergence of a self-assembled chiral material from two of the most highly symmetric molecules, demonstrating that almost any molecular, nanocrystalline, or engineered precursor can be considered when designing chiral assemblies.

scholarly journals Nanotube‐Based 1D Heterostructures Coupled by van der Waals Forces

Small ◽  
2021 ◽  
pp. 2102585
Author(s):  
Sofie Cambré ◽  
Ming Liu ◽  
Dmitry Levshov ◽  
Keigo Otsuka ◽  
Shigeo Maruyama ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Forces

scholarly journals Tuning adlayer-substrate interactions of graphene/h-BN heterostructures on Cu(111)–Ni and Ni(111)–Cu surface alloys

RSC Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 1916-1927
Author(s):  
Jianmei Huang ◽  
Qiang Wang ◽  
Pengfei Liu ◽  
Guang-hui Chen ◽  
Yanhui Yang
Keyword(s):  
Long Range ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Alloy Surface ◽  
Surface Alloys ◽  
Substrate Interactions

The evolution of the interface and interaction of h-BN and graphene/h-BN (Gr/h-BN) on Cu(111)–Ni and Ni(111)–Cu surface alloys versus the Ni/Cu atomic percentage on the alloy surface were comparatively studied by DFT-D2, including critical long-range van der Waals forces.

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