Related papers: Calculating dispersion interactions using maximall…
We highlight the non-universality of the asymptotic behavior of dispersion forces, such that a sum of inverse sixth power contributions is often inadequate. We analytically evaluate the cross-correlation energy Ec between two pi-conjugated…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
We derive the complete form of the van der Waals dispersion interaction between two infinitely long anisotropic semiconducting/insulating thin cylinders at all separations. The derivation is based on the general theory of dispersion…
The van der Waals-London's law, for a collection of atoms at large separation, states that their interaction energy is pairwise attractive and decays proportionally to one over their distance to the sixth. The first rigorous result in this…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
The van der Waals coefficients, from C_11 through to C_16 resulting from 2nd, 3rd and 4th order perturbation theory are estimated for the alkali (Li, Na, K and Rb) atoms. The dispersion coefficients are also computed for all possible…
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
We consider the van der Waals energy of an atom near the infinitely thin sphere with finite conductivity which model the fullerene. We put the sphere into spherical cavity inside the infinite dielectric media, then calculate the energy of…
We derive dispersion estimates for solutions of a one-dimensional discrete Dirac equations with a potential. In particular, we improve our previous result, weakening the conditions on the potential. To this end we also provide new results…
Ab initio predictions of two-loop electroweak contributions to observables are increasingly essential for precision collider experiments, yet their evaluation remains very challenging. We connect recurrence techniques and dispersive method…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
Following a cell-method due to van Kampen for the calculation of a coarse-grained free energy functional for the van der Waals gas, we compute a corresponding entropy functional from microscopic principles. This entropy functional is one of…
The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation…
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising…
The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's…
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…
A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few products of three-dimensional density-like…
The construction of optimally localized Wannier functions (and Wannier functions in general) for a Chern insulator has been considered to be impossible owing to the fact that the second moment of such functions is generally infinite. In…