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The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…
The stacking of different 2D materials provides a promising approach to realize new states of quantum matter. In this combined scanning tunneling microscopy (STM) and density functional theory (DFT) study we show that the structure in…
Van der Waals heterostructures (vdWHs) combine different layered materials with properties of interest,1 such as two-dimensional (2D) semimetals, semiconductors, magnets or superconductors. These heterostructures provide the possibility of…
The van der Waals (VDW) equation of state is a simple and popular model to describe the pressure function in equilibrium systems of particles with both repulsive and attractive interactions. This equation predicts an existence of a…
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…
Van der Waals heterostructures (VDWHs) exhibit rich properties and thus has potential for applications, and charge transfer between different layers in a heterostructure often dominates its properties and device performance. It is thus…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
One-dimensional (1D) van der Waals (vdW) materials offer nearly defect-free strands as channel material in the field-effect transistor (FET) devices and probably, a better interconnect than conventional copper with higher current density…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications…
We present a series of calculations of van der Waals (vdW) forces that show non-additive behavior. The results reveal effects of geometrical dependences of the dispersion forces, that are in strong contradictions to the results from…
New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
We study the dynamics of colloidal suspensions of hard spheres that are subject to Brownian motion in the overdamped limit. We obtain the time evolution of the self and distinct parts of the van Hove function by means of dynamical density…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
Van der Waals (vdW) materials provide a platform to study and control the physical properties of low-dimensional materials. While strategies developed for two-dimensional (2D) crystals are not directly transferable to one-dimensional (1D)…