相关论文: Simple way to apply nonlocal van der Waals functio…

We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…

We show a smoothing effect of near full derivative for low-regularity global-in-time solutions of the periodic Korteweg-de Vries (KdV) equation. The smoothing is given by slightly shifting the space-time Fourier support of the nonlinear…

We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…

We discuss the application of a variant of the method of simplest equation for obtaining exact traveling wave solutions of a class of nonlinear partial differential equations containing polynomial nonlinearities. As simplest equation we use…

Van der Waals ferroelectrics are conventionally switched by sliding the different layers between stacking orders with opposing electric polarizations. Ultrashort laser pulses have been proposed to launch shear modes and induce switching,…

The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…

Dispersive Alfven waves (DAWs) offer, an alternative to magnetic reconnection, opportunity to accelerate solar flare particles. We study the effect of DAW polarisation, L-, R-, circular and elliptical, in different regimes inertial and…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…

Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…

The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…

We investigate solutions of the 2d incompressible Euler equations, linearized around steady states which are radially decreasing vortices. Our main goal is to understand the smoothness of what we call the spectral density function…

A rigorous theoretical investigation has been made on electron acoustic wave propagating in unmagnetized collisionless plasma consisting of a cold electron fluid, non-thermal hot electrons and stationary ions. Based on the pseudo-potential…

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…

We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…

Poisson-Boltzmann theory is the cornerstone for soft matter electrostatics. We provide novel exact analytical solutions to this non-linear mean-field approach, for the diffuse layer of ions in the vicinity of a planar or a cylindrical…

Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…

Van der Waals (vdW) moires offer tunable superlattices that can strongly manipulate electronic properties. We demonstrate the in-situ manipulation of moire superlattices via heterostrain control in a vdW device. By straining a graphene…

We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…