Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

The inverse problem of Kohn–Sham density functional theory (DFT) is often solved in an
effort to benchmark and design approximate exchange‐correlation potentials. The forward …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

To construct a parallel approach for solving optimization problems with orthogonality
constraints is usually regarded as an extremely difficult mission, due to the low scalability of …

We present a highly scalable, parallel implementation of first-principles electron dynamics
coupled with molecular dynamics (MD). By using optimized kernels, network topology aware …

The high cost associated with the evaluation of Hartree–Fock exchange (HFX) makes hybrid
functionals computationally challenging for large systems. In this work, we present an …

First-principles electronic structure calculations are now accessible to a very large
community of users across many disciplines, thanks to many successful software packages …

First-principles calculations within the framework of real-space time-dependent density
functional theory have been performed for the complete chlorophyll (Chl) network of the light …

Advancement in high-performance computing allows us to calculate properties of
increasingly complex materials with unprecedented accuracy. At the same time, to take full …

A fast Poisson solver software package PoisFFT is presented. It is available as a free
software licensed under the GNU GPL license version 3. The package uses the fast Fourier …