相关论文: Simple way to apply nonlocal van der Waals functio…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We present a scalable 2D Galerkin spectral element method solution to the linearized potential flow radiation problem for wave induced forcing of a floating offshore structure. The pseudo-impulsive formulation of the problem is solved in…
The numerically exact evaluation of the van der Waals interaction, also known as Casimir interaction when including retardation effects, constitutes a challenging task. We present a new approach based on the plane-wave basis and demonstrate…
Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
The nodal structure of bound-state wave functions for one-dimensional quantum systems with quartic energy-momentum dispersion and polynomial potentials is analysed by using the semiclassical approximation and variational approach. For…
In-operando characterization of van der Waals (vdW) devices using surface-sensitive methods provides critical insights into phase transitions and correlated electronic states. Yet, integrating vdW materials in functional devices while…
Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
Effective elastic moduli for 3D solid-solid phononic crystals of arbitrary anisotropy and oblique lattice structure are formulated analytically using the plane-wave expansion (PWE) method and the recently proposed monodromy-matrix (MM)…
We present an arbitrary-order spectral element method for general-purpose simulation of non-overturning water waves, described by fully nonlinear potential theory. The method can be viewed as a high-order extension of the classical finite…
We present a novel method to determine on the lattice both the real and imaginary parts of complex electroweak amplitudes involving two external currents and a single hadron or the QCD vacuum in the external states. The method is based on…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
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 present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
We study theoretically the energy and spatially resolved local density of states (LDoS) in graphene at high perpendicular magnetic field. For this purpose, we extend from the Schr\"odinger to the Dirac case a semicoherent-state…
The proposed numerical method, "FLAME-slab," solves electromagnetic wave scattering problems for aperiodic slab structures by exploiting short-range regularities in these structures. The computational procedure involves special difference…
We consider two types of the generalized Korteweg - de Vries equation, where the nonlinearity is given with or without absolute values, and, in particular, including the low powers of nonlinearity, an example of which is the Schamel…
This paper presents a weak Galerkin (WG) finite element method for linear elasticity on general polygonal and polyhedral meshes, free from convexity constraints, by leveraging bubble functions as central analytical tools. The proposed…
Observations of emergent quantum phases in twisted bilayer graphene prompted a flurry of activities in van-der-Waals (vdW) materials beyond graphene. Most current twisted experiments use a so-called tear-and-stack method using a polymer…