We consider the application of the type-I Anderson acceleration to solving general
nonsmooth fixed-point problems. By interleaving with safeguarding steps and employing a …

Abstract We present SPARC: Simulation Package for Ab-initio Real-space Calculations.
SPARC can perform Kohn–Sham density functional theory calculations for isolated systems …

A new framework is presented for evaluating the performance of self-consistent field
methods in Kohn–Sham density functional theory (DFT). The aims of this work are two-fold …

As the first component of SPARC (Simulation Package for Ab-initio Real-space
Calculations), we present an accurate and efficient finite-difference formulation and parallel …

As the second component of SPARC (Simulation Package for Ab-initio Real-space
Calculations), we present an accurate and efficient finite-difference formulation and parallel …

Gas insulated switchgear (GIS) is an important equipment in the power transmission and
distribution system, which commonly fills with SF 6/N 2 insulating gas mixture. Due to the …

We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ)
method for O (N) Kohn–Sham Density Functional Theory (DFT) calculations at high …

Convergence rates of iterative algorithms for solving non-linear fixed-point (or root-finding)
problems depend on the quality of the solution guess done in each iteration, which is used …

Quantum embedding approaches involve the self-consistent optimization of a local fragment
of a strongly correlated system, entangled with the wider environment. The 'energy …

The initial micro-galvanic corrosion behavior of Mg‒30wt% Ca alloy only containing Mg 2
Ca and α-Mg was studied by immersion testing in a 0.9% NaCl solution at 37° C. The quasi …