Related papers: Nonlocal van der Waals density functional made fas…
Motivated by recent work on approximation of diffusion equations by deterministic interacting particle systems, we develop a nonlocal approximation for a range of linear and nonlinear diffusion equations and prove convergence of the method…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
We propose a linear-complexity method for sampling from truncated multivariate normal (TMVN) distributions with high fidelity by applying nearest-neighbor approximations to a product-of-conditionals decomposition of the TMVN density. To…
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
The intercalation of molecular species between the layers of van der Waals (vdW) crystals is a powerful approach to combine the remarkable physical properties of vdW materials with the chemical versatility of organic molecules. However, the…
Investigating the polarization properties of light in the mid-infrared (mid-IR) spectrum is crucial for molecular sensing, biomedical diagnostics, and IR imaging system technologies. Traditional methods, limited by bulky size and intricate…
Van der Waals integration enables the creation of electronic and optoelectronic devices with unprecedented performance and novel functionalities beyond the existing material limitations. However, it is typically realized using a physical…
We investigate approaches to reduce the computational complexity of Volterra nonlinear equalizers (VNLEs) for short-reach optical transmission systems using intensity modulation and direct detection (IM/DD). In this contribution we focus on…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Bayesian posterior inference is prevalent in various machine learning problems. Variational inference provides one way to approximate the posterior distribution, however its expressive power is limited and so is the accuracy of resulting…
Assembling different two-dimensional (2D) crystals, covering a very broad range of properties, into van der Waals (vdW) heterostructures enables the unprecedented possibilities for combining the best of different ingredients in one…
Distribution functions (DFs) for dynamically warm thin stellar disks residing in arbitrary axisymmetric potentials are presented which approximately reproduce pre-described surface-density and velocity-dispersion profiles. The functional…
We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus enabling the inclusion of van der Waals…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
To obtain accurate independent-particle descriptions for ferromagnetic two-dimensional van der Waals materials, we apply the quasiparticle self-consistent $GW$ (QSGW) method to VI$_3$, CrI$_3$, CrGeTe$_3$, and Fe$_3$GeTe$_2$. QSGW provides…
Nonlinear optics lies at the heart of classical and quantum light generation. The invention of periodic poling revolutionized nonlinear optics and its commercial applications by enabling robust quasi-phase-matching in crystals such as…
We study the problem of space and time efficient evaluation of a nonparametric estimator that approximates an unknown density. In the regime where consistent estimation is possible, we use a piecewise multivariate polynomial interpolation…
We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…
This article reviews a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. The method optimally combines two standard…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…