4.5k citations · 5.4k across the 14 of their papers we have counts for
7 papers · 1 filter
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Direct unconstrained optimization of excited states in density functional theory
Hanh D. M. Pham, Rustam Z. Khaliullin
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
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…
Direct unconstrained variable-metric localization of one-electron orbitals
Ziling Luo, Rustam Z. Khaliullin
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In o…
On the role of interfacial hydrogen bonds in "on-water" catalysis
Kristof Karhan, Rustam Z. Khaliullin, Thomas D. Kühne
Numerous experiments have demonstrated that many classes of organic reactions exhibit increased reaction rates when performed in heterogeneous water emulsions. Despite enormous pra…
Recent achievements in ab initio modelling of liquid water
Rustam Z. Khaliullin, Thomas D. Kühne
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties an…
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Thomas D. Kühne, Rustam Z. Khaliullin
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 intense de…