相关论文: High-performance linear-scaling electronic structu…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
A complex InAs/CdSe/ZnSe Core/Shell1/Shell2 (CSS) structure is synthesized, where the intermediate CdSe buffer layer decreases strain between the InAs core and the ZnSe outer shell. This structure leads to significantly improved…
Compression of hyperspectral images onboard of spacecrafts is a tradeoff between the limited computational resources and the ever-growing spatial and spectral resolution of the optical instruments. As such, it requires low-complexity…
A domain decomposition method for the solution of general variable-coefficient elliptic partial differential equations on regular domains is introduced. The method is based on tessellating the domain into overlapping thin slabs or shells,…
A well-known diagnostic imaging modality, termed ultrasound tomography, was quickly developed for the detection of very small tumors whose sizes are smaller than the wavelength of the incident pressure wave without ionizing radiation,…
We develop an all-optical scheme to generate superpositions of macroscopically distinguishable coherent states in traveling optical fields. It non-deterministically distills coherent state superpositions (CSSs) with large amplitudes out of…
We propose herein an extension of truncated spectrum methodologies (TSMs), a non-perturbative numerical approach able to elucidate the low energy properties of quantum field theories. TSMs, in their various flavors, involve a division of a…
Scanning Transmission Electron Microscopy (STEM) offers high-resolution images that are used to quantify the nanoscale atomic structure and composition of materials and biological specimens. In many cases, however, the resolution is limited…
Image-based anomaly detection systems are of vital importance in various manufacturing applications. The resolution and acquisition rate of such systems is increasing significantly in recent years under the fast development of image sensing…
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a…
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
Krylov subspace methods are an essential building block in numerical simulation software. The efficient utilization of modern hardware is a challenging problem in the development of these methods. In this work, we develop Krylov subspace…
Complex band structures (CBSs) are useful to characterize the static and dynamical electronic properties of materials. Despite the intensive developments, the first-principles calculation of CBS for over several hundred atoms is still…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…