Noncovalent interactions are of utmost importance. However, their accurate treatment is still
difficult. This is partially induced by the coexistence of many types of interactions and …

We survey the underlying theory behind the large-scale and linear scaling density functional
theory code, conquest, which shows excellent parallel scaling and can be applied to …

For orbital-free ab initio molecular dynamics, especially on systems in extreme
thermodynamic conditions, we provide an innovative pseudopotential-adapted generalized …

We present an analytical model representation of the electron density ρ (r) in molecules in
the form of expansions of a few functions (exponentials and a Gaussian) per atom. Based on …

Large-scale density functional theory (DFT) calculations provide a powerful tool to
investigate the atomic and electronic structure of materials with complex structures. This …

We present CheSS, the “Chebyshev Sparse Solvers” library, which has been designed to
solve typical problems arising in large-scale electronic structure calculations using localized …

Given the widespread use of density functional theory (DFT), there is an increasing need for
the ability to model large systems (beyond 1000 atoms). We present a brief overview of the …

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground-
state properties of extended materials. The computational complexity of describing the Kohn …

The exactly analytic gradient is derived and implemented for the fragment molecular orbital
(FMO) method combined with density-functional tight-binding (DFTB) using adaptive frozen …

Ferroelectric behavior on the meso-and macroscopic scale depends on the formation and
dynamics of domains and controlling the domain patterns is imperative to device …