The functions of electrochemical energy conversion and storage devices rely on the
dynamic junction between a solid and a fluid: the electrochemical interface (EI). Many …

The initial phases of drug discovery–in silico drug design–could benefit from first principle
Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations …

To avoid the scaling of the number of qubits with the size of the basis set, one can divide the
molecular space into active and inactive regions, which is also known as complete active …

Electronic structure calculations on enzymes require hundreds of atoms to obtain converged
results, but fragment-based approximations offer a cost-effective solution. We present …

We simulate X-ray absorption spectra at elemental K-edges using time-dependent density
functional theory (TDDFT) in both its conventional linear-response implementation and its …

Electrolytes are central to life and technology but lack complete understanding. Recent
experiments with highly concentrated electrolytes have revealed electrostatic decay lengths …

We develop a framework for on-the-fly machine learned force field (MLFF) molecular
dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF …

With the growing reliance of modern supercomputers on accelerator-based architecture
such a graphics processing units (GPUs), the development and optimization of electronic …

The complexity of biological systems and processes, spanning molecular to macroscopic
scales, necessitates the use of multiscale simulations to get a comprehensive …

We report a Kohn–Sham density functional theory calculation of a system with more than
200 000 atoms and 800 000 electrons using a real-space high-order finite-difference …