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Here, we review the progress in our understanding of the structure, and electronic spectra of InAs, GaAs, InSb and CdSe clusters. First principles approaches based on Hartree-Fock and Density Functional Theory have become central to such…
We use density functional theory (DFT) to investigate the geometric and electronic structures of multiple 5CB molecules. There are three parts for this research, test of the arrangement property of the 5CB molecule, calculation of two…
In the recent research of data mining, frequent structures in a sequence of graphs have been studied intensively, and one of the main concern is changing structures along a sequence of graphs that can capture dynamic properties of data. On…
Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…
Density-based clustering is the most popular clustering algorithm since it can identify clusters of arbitrary shape as long as they are separated by low-density regions. However, a high-density region that is not separated by low-density…
The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag$_8$ cluster are calculated using density functional theory (DFT) and time-dependent DFT (TDDFT) in real time and…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
Contrastive learning has recently attracted plenty of attention in deep graph clustering for its promising performance. However, complicated data augmentations and time-consuming graph convolutional operation undermine the efficiency of…
This paper studies clustering algorithms for dynamically evolving graphs $\{G_t\}$, in which new edges (and potential new vertices) are added into a graph, and the underlying cluster structure of the graph can gradually change. The paper…
Deep clustering (DC) has become the state-of-the-art for unsupervised clustering. In principle, DC represents a variety of unsupervised methods that jointly learn the underlying clusters and the latent representation directly from…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis sets like STO-3G and 6-31G are sub-optimal…
In this work we explore the fundamental structure-adaptiveness of state of the art randomized first order algorithms on regularized empirical risk minimization tasks, where the solution has intrinsic low-dimensional structure (such as…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
Global optimization of atomistic structure rely on the generation of new candidate structures in order to drive the exploration of the potential energy surface (PES) in search for the global minimum energy (GM) structure. In this work, we…
Driven by a wide range of applications, many principal subspace estimation problems have been studied individually under different structural constraints. This paper presents a unified framework for the statistical analysis of a general…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…
We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For…
Planetary turbulent flows are observed to self-organize into large scale structures such as zonal jets and coherent vortices. One of the simplest models of planetary turbulence is obtained by considering a barotropic flow on a beta-plane…