Related papers: A Mixed Basis Density Functional Approach for Low …
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
Reduced basis methods provide an efficient way of mapping out phase diagrams of strongly correlated many-body quantum systems. The method relies on using the exact solutions at select parameter values to construct a low-dimensional basis,…
Particle-based shape modeling (PSM) is a popular approach to automatically quantify shape variability in populations of anatomies. The PSM family of methods employs optimization to automatically populate a dense set of corresponding…
This paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate…
A Density Matrix Functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
To improve the cellular energy efficiency, without sacrificing quality-of-service (QoS) at the users, the network topology must be densified to enable higher spatial reuse. We analyze a combination of two densification approaches, namely…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order M{\o}ller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
We systematically examine the topological, valleytronic, and optical properties of experimentally accessible PbS (001) few-layers, with a focus on the monolayer. With even-odd layer-dependent oscillations and without band inversions, the…
A feature-mapping framework for inverse reconstruction of density-based topology optimization results is proposed. Unlike SIMP, whose voxelized outputs are hard to interpret or reuse, the method represents designs with high-level geometric…
We present a new Bayesian nonparametric approach to estimating the spectral density of a stationary time series. A nonparametric prior based on a mixture of B-spline distributions is specified and can be regarded as a generalization of the…
In the papers dealing with derivation and applications of operational matrices of Bernstein polynomials, a basis transformation, commonly a transformation to power basis, is used. The main disadvantage of this method is that the…
The intrinsic energy minimization in dynamical systems offers a valuable tool for minimizing the objective functions of computationally challenging problems in combinatorial optimization. However, most prior works have focused on mapping…
We consider the optimization of beyond diagonal reconfigurable intelligent surface (BD-RIS)-aided multi-user (MU) cell-free (CF)-massive multiple-input multiple-output (mMIMO) systems, where the propagation environment design achieved…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…