Related papers: Two-level Chebyshev filter based complementary sub…
The quantum Hall effect, fundamental in modern condensed matter physics, continuously inspires new theories and predicts emergent phases of matter. Here we experimentally demonstrate three types of Chern insulators with synthetic dimensions…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure properties of systems comprising many thousands of atoms using modest…
A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charged sheets in vacuum regions to realize a constant potential on the charged sheets and maintain…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
The recently developed semi-Lagrangian discontinuous Galerkin approach is used to discretize hyperbolic partial differential equations (usually first order equations). Since these methods are conservative, local in space, and able to limit…
Many numerical methods, such as tensor network approaches including density matrix renormalization group calculations, have been developed to calculate the extreme/ground states of quantum many-body systems. However, little attention has…
We develop a framework that enables direct and meaningful comparison of two early fault-tolerant methods for the computation of eigenenergies, namely \gls{qksd} and \gls{spe}, within which both methods use expectation values of Chebyshev…
In this paper, we apply a specifically designed dissipative spatial filter as sub-grid scale model within the increasingly popular discontinuous Galerkin methods and the closely related flux reconstruction high order methods for large eddy…
The purpose of this work is to propose a novel a posteriori finite volume subcell limiter technique for the Discontinuous Galerkin finite element method for nonlinear systems of hyperbolic conservation laws in multiple space dimensions that…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
We develop the gapped-filtering method, whereby a short Chebyshev expansion accurately represents the density-matrix operator. The method optimizes the Chebyshev coefficients to give the correct density matrix at all energies except within…
We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low rank approximation of the dielectric matrix…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
Electronic topological phases of matter, characterized by robust boundary states derived from topologically nontrivial bulk states, are pivotal for next-generation electronic devices. However, understanding their complex quantum phases,…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…