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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
TLDR
It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms. Expand
cp2k: atomistic simulations of condensed matter systems
TLDR
The main capabilities of cp2k are summarized, and with recent applications the science cp2K has enabled in the field of atomistic simulation are illustrated. Expand
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car–Parrinello mixed quantum Mechanics/molecularExpand
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.
In this work, the applicability and performance of a linear scaling algorithm is investigated for three-dimensional condensed phase systems. A simple but robust approach based on the matrix signExpand
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
TLDR
A library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory and can be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations. Expand
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
TLDR
This work shows that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation, and introduces ADMM, which outperforms the corresponding standard HFX implementation by approximately a factor 20. Expand
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
TLDR
This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations and puts the emphasis on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. Expand
Sparse matrix multiplication: The distributed block-compressed sparse row library
TLDR
The DBCSR (Distributed Block Compressed Sparse Row) library for scalable sparse matrix–matrix multiplication and its use in the CP2K program for linear-scaling quantum-chemical calculations is presented. Expand
Liquid Water from First Principles: Investigation of Different Sampling Approaches
A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. These simulationsExpand
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.
TLDR
This work has found that standard hybrid functionals can be transformed into short-range functionals without loss of accuracy in Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Expand
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