[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 …
Sensing and sensitivity: Computational chemistry of graphene‐based sensors
Highly efficient, tunable, biocompatible, and environmentally friendly electrochemical
sensors featuring graphene‐based materials pose a formidable challenge for computational …
sensors featuring graphene‐based materials pose a formidable challenge for computational …
Periodic and fragment models based on the local correlation approach
A rigorous treatment of dynamical electron correlation in crystalline solids is one of the main
challenges in today's materials quantum chemistry and theoretical solid state physics. In this …
challenges in today's materials quantum chemistry and theoretical solid state physics. In this …
Toward GW Calculations on Thousands of Atoms
The GW approximation of many-body perturbation theory is an accurate method for
computing electron addition and removal energies of molecules and solids. In a canonical …
computing electron addition and removal energies of molecules and solids. In a canonical …
Simulating the ghost: quantum dynamics of the solvated electron
The nature of the bulk hydrated electron has been a challenge for both experiment and
theory due to its short lifetime and high reactivity, and the need for a high-level of electronic …
theory due to its short lifetime and high reactivity, and the need for a high-level of electronic …
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets
GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …
molecules and solids. In a conventional GW implementation, however, its computational cost …
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy …
TS Hofer, PH Hünenberger - The Journal of chemical physics, 2018 - pubs.aip.org
Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …
Toward high-level machine learning potential for water based on quantum fragmentation and neural networks
Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level
wave function theories is still a formidable task for computational chemists owing to the high …
wave function theories is still a formidable task for computational chemists owing to the high …
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
The structure of the hydrated electron is a matter of debate as it evades direct experimental
observation owing to the short life time and low concentrations of the species. Herein, the …
observation owing to the short life time and low concentrations of the species. Herein, the …
Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field
We present an embedded fragment approach for high-level quantum chemical calculations
on local features in periodic systems. The fragment is defined as a set of localized orbitals …
on local features in periodic systems. The fragment is defined as a set of localized orbitals …