Related papers: Nonlocal van der Waals density functional made fas…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…
A single photodetector with tunable detection wavelengths and polarization sensitivity can potentially be harnessed for diverse optical applications ranging from imaging and sensing to telecommunications. Such a device will require the…
Wavelet decompositions of integral operators have proven their efficiency in reducing computing times for many problems, ranging from the simulation of waves or fluids to the resolution of inverse problems in imaging. Unfortunately,…
We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap…
Tuning dimensionality in van der Waals materials with finite interlayer coupling has introduced various electronic phase transitions by conventional mechanical exfoliation. Particularly when the electronic order is tied to the modulation of…
Variational representations of divergences and distances between high-dimensional probability distributions offer significant theoretical insights and practical advantages in numerous research areas. Recently, they have gained popularity in…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
The integration of two-dimensional (2D) materials with photonic structures has catalyzed a wide spectrum of optical and optoelectronic applications. Conventional nanophotonic structures generally lack efficient reconfigurability and…
Statistical applications often involve the calculation of intractable multidimensional integrals. The Laplace formula is widely used to approximate such integrals. However, in high-dimensional or small sample size problems, the shape of the…
A fast nonparametric procedure for classifying functional data is introduced. It consists of a two-step transformation of the original data plus a classifier operating on a low-dimensional hypercube. The functional data are first mapped…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
We consider potential-based interactions between beams (or fibers) and shells (or membranes) using a coarse-grained approach with focus on van der Waals attraction and steric repulsion. The involved 6D integral over volumes of a beam and a…
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…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
Probability density function estimation with weighted samples is the main foundation of all adaptive importance sampling algorithms. Classically, a target distribution is approximated either by a non-parametric model or within a parametric…
We investigate a local modification of a variable-order fractional wave equation, which describes the propagation of diffusive wave in viscoelastic media with evolving physical property. We incorporate an equivalent formulation to prove the…
One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are…
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…