相关论文: Projected Commutator DIIS Method for Accelerating …
This work studies the net sum-rate performance of a distributed reconfigurable intelligent surfaces (RISs)-assisted multi-user multiple-input-single-output (MISO) downlink communication system under imperfect instantaneous-channel state…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
The study of binary pulsars enables tests of general relativity. Orbital motion in binary systems causes the apparent pulsar spin frequency to drift, reducing the sensitivity of periodicity searches. Acceleration searches are methods that…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
Rotation measure (RM) synthesis is a widely used polarization processing algorithm for reconstructing polarized structures along the line of sight. Performing RM synthesis on large datasets produced by telescopes like LOFAR can be…
We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the…
A novel electromagnetic quantitative inversion scheme for translationally moving targets via phase correlation registration of back-projection (BP) images is proposed. Based on a time division multiplexing multiple-input multiple-output…
Coupled partial differential equation (PDE) systems, which often represent multi-physics models, are naturally suited for modular numerical solution methods. However, several challenges yet remain in extending the benefits of modularization…
Digital Image Correlation (DIC) is a powerful tool used to evaluate displacements and deformations in a non-intrusive manner. By comparing two images, one of the undeformed reference state of a specimen and another of the deformed target…
Coordinated optimization dispatch (COD) of transmission system operator (TSO) and distribution system operator (DSO) can effectively ensure system security and efficiency under high-penetration distributed energy resource (DER) integration.…
The HSSS quantum search process owns the dual character that it obeys both the unitary quantum dynamics and the mathematical-logical principle of the unstructured search problem. It is essentially different from a conventional quantum…
In groundwater contaminant remediation and risk assessment, it is important to identify parameters of the contaminant source and hydraulic conductivity field by solving an inverse problem. However, if the dimensionality of the inverse…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
An efficient method, preconditioned conjugate gradient method with a filtering function (PCG-F), is proposed for solving iteratively the Dirac equation in 3D lattice space for nuclear systems. The filtering function is adopted to avoid the…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
Dynamic substructuring (DS) methods encompass a range of techniques to decompose large structural systems into multiple coupled subsystems. This decomposition has the principle benefit of reducing computational time for dynamic simulation…
This work introduces the high-order Boris-SDC method for integrating the equations of motion for electrically charged particles in an electric and magnetic field. Boris-SDC relies on a combination of the Boris-integrator with spectral…
Iterative Fast Fourier Transform methods are useful for calculating the fields in composite materials and their macroscopic response. By iterating back and forth until convergence, the differential constraints are satisfied in Fourier…
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…