In this work we show how the ab initio determination of van der Waals coefficients within time-dependent density functional theory can be used to build efficient and accurate atomistic models that describe the long-range interactions of proteins with other proteins and of proteins with semi-conducting surfaces. The model parameters are fitted so that they reproduce the ab initio van der Waals c...

This paper investigates the intertubular van der Waals interactions that produce the initial cross sectional distortion of single-walled carbon nanotubes during a bundle formation. By combining the analysis of molecular dynamics with the continuum mechanics, the distributions of the van der Waals forces were determined. The dependence of the load parameters, deformation variables and the lattic...

As an incommensurate epitaxy, van der Waals epitaxy allows defect-free crystals to grow on substrates even with a large lattice mismatch. Furthermore, van der Waals epitaxy is proposed as a universal platform where heteroepitaxy can be achieved irrespective of the nature of the overlayer material and the method of crystallization. Here we demonstrate van der Waals epitaxy in solution phase synt...

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of...

We develop a quantum theory of near-field electrodynamical properties of carbon nanotubes and investigate spontaneous decay dynamics of excited states and van der Waals attraction of the ground state of an atomic system close to a single-wall nanotube surface. Atomic spontaneous decay exhibits vacuum-field Rabi oscillations – a principal signature of strong atomvacuum-field coupling. The strong...

The paper reviews quantum and classical effects which arise in physics of nanotube devices. Knowledge of nanotube electronic structure has been used for a calculation of quantum capacitance and quantum terms in van der Waals energy. Combining analytical theory and quantum mechanical micromodels I worked out a description for nanoelectromechanical devices, for example, electromechanical switch. ...

Aalto University, P.O. Box 11000, FI-00076 Aalto www.aalto.fi Author Andris Guļāns Name of the doctoral dissertation Van der Waals interactions in density-functional theory: implementation and applications Publisher School of Science Unit Applied Physics Series Aalto University publication series DOCTORAL DISSERTATIONS 6/2012 Field of research Electronic structure theory Manuscript submitted 3 ...

We present a dynamic van der Waals theory starting with entropy and energy functional with gradient contributions. The resultant hydrodynamic equations contain the stress arising from the density gradient. It provides a general scheme of two-phase hydrodynamics involving the gas-liquid transition in nonuniform temperature. Some complex hydrodynamic processes with evaporation and condensation ar...

The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate t...

Van der Waals-coupled materials, ranging from multilayers of graphene and MoS(2) to superlattices of nanoparticles, exhibit rich emerging behaviour owing to quantum coupling between individual nanoscale constituents. Double-walled carbon nanotubes provide a model system for studying such quantum coupling mediated by van der Waals interactions, because each constituent single-walled nanotube can...