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 …

As a typical representative of Ga-based III-V compound semiconductor material, the
pressure-induced structural phase transition of gallium phosphide (GaP) has received more …

Density functional theory calculations use a significant fraction of current supercomputing
time. The resources required scale with the problem size, the internal workings of the code …

We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations
of Kohn-Sham density-functional theory, using a backtracking line search to automatically …

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding
many properties of solids. Density functional theory provides a state-of-the-art computational …

The generalized stacking fault energy (GSFE) stands as a fundamental yet pivotal parameter
for the plastic deformation of materials. In our investigation, we conduct first-principles …

We present a general method for solving the modified Helmholtz equation without shape
approximation for an arbitrary periodic charge distribution, whose solution is known as the …

Convergence in self-consistent-field cycles can be a major computational bottleneck of
density-functional theory calculations. We propose a Resta-like preconditioning method for …

Theforward problem'of ground-state density functional theory (DFT) constitutes finding the
ground-state density n (x) that minimises a Kohn-Sham total energy functional defined using …