cp2k: atomistic simulations of condensed matter systems
cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
Capturing the evolving geometric and electronic structure in the course of a chemical
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …
From local covalent bonding to extended electric field interactions in proton hydration
M Ekimova, C Kleine, J Ludwig… - Angewandte Chemie …, 2022 - Wiley Online Library
Seemingly simple yet surprisingly difficult to probe, excess protons in water constitute
complex quantum objects with strong interactions with the extended and dynamically …
complex quantum objects with strong interactions with the extended and dynamically …
Linear-response and real-time time-dependent density functional theory studies of core-level near-edge x-ray absorption
We discuss our implementation and application of time-dependent density functional theory
(TDDFT) to core-level near-edge absorption spectroscopy, using both linear-response (LR) …
(TDDFT) to core-level near-edge absorption spectroscopy, using both linear-response (LR) …
Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis
The GW method is routinely used to predict charged valence excitations in molecules and
solids. However, the numerical techniques employed in the most efficient GW algorithms …
solids. However, the numerical techniques employed in the most efficient GW algorithms …
[HTML][HTML] Roadmap on electronic structure codes in the exascale era
Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …
insights into a range of physical and chemical properties of various molecular and solid …
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Abstract Interpretation of the X-ray spectra of water as evidence for its asymmetric structure
has challenged the conventional symmetric nearly tetrahedral model and initiated an …
has challenged the conventional symmetric nearly tetrahedral model and initiated an …
Anomalous water diffusion in salt solutions
The dynamics of water exhibits anomalous behavior in the presence of different electrolytes.
Recent experiments [Kim JS, Wu Z, Morrow AR, Yethiraj A, Yethiraj A (2012) J Phys Chem B …
Recent experiments [Kim JS, Wu Z, Morrow AR, Yethiraj A, Yethiraj A (2012) J Phys Chem B …
Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
We review methods to compute X-ray absorption spectra (XAS) with special focus on the
transition-potential approach of Triguero et al.[Phys. Rev. B 58 (1998) 8097] and its …
transition-potential approach of Triguero et al.[Phys. Rev. B 58 (1998) 8097] and its …