Related papers: van der Waals density functional with corrected $C…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Two dimensional (2D) van der Waals heterostructures (vdWHs) have their unique potential in facilitating the stacking of layers of different 2D materials for optoelectronic devices with superior characteristics at a reduced cost. However,…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
From microscopic fluid clusters to macroscopic droplets, the structure of fluids is governed by the Van der Waals force, a force that acts between polarizable objects. In this Letter, we derive a general theory that describes the…
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…
Inspired by the reconstituted similarity renormalization group method, the reconstituted Foldy-Wouthuysen (FW) transformation is proposed. Applied to the Dirac equation in the covariant density functional theory, the reconstituted FW…
The van der Waals (vdW) dispersion interaction between two finite neutral objects typically follows the standard nonretarded $d^{-6}$ law. Here, we reveal an anomalous $d^{-10}$ scaling law between nanostructures with strong geometric or…
Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). Evaluating a semi-local DFA non-self-consistently on the…
Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the…
Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…
Beyond the study of individual materials, their interfaces and arising functionality are crucial enablers of fundamental science and technological applications. Recently, the arena of two-dimensional (2D) materials was extended to so-called…
In this paper we employ two distinct approaches - all-electron \textit{ab initio} method and the spherical jellium background model- within time dependent density functional theory to calculate the long range dipole-dipole dispersion…
We derive the relativistic formulas for the van der Waals coefficients of Yb-alkali dimers that correlate to ground and excited separated-atom limits. We calculate $C_6$ and $C_8$ coefficients of particular experimental interest. We also…
Van der Waals (vdW) heterostructures, which are produced by the precise assemblies of varieties of two-dimensional (2D) materials, have demonstrated many novel properties and functionalities. Here we report a nano-plasmonic study of vdW…
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)…
Two-dimensional (2D) materials are categorized into van der Waals (vdW) and non-vdW types. However, no relevant descriptors have been proposed for identifying the latter. Here, we identify the non-vdW 2D materials by calculating the…