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14 papers
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…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
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…
Robust linear-scaling optimization of compact localized orbitals in density functional theory
Yifei Shi, Jessica Karaguesian, Rustam Z. Khaliullin
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growt…
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…
Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
Hayden Scheiber, Yifei Shi, Rustam Z. Khaliullin
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuc…
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…
Microscopic origins of the anomalous melting behaviour of high-pressure sodium
Hagai Eshet, Rustam Z. Khaliullin, Thomas D. Kühne +2
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in…
Nucleation mechanism for the direct graphite-to-diamond phase transition
Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kuhne +2
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than t…
Ab initio quality study of the graphite-diamond phase coexistence
Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kühne +2
An interatomic potential for the diamond and graphite phases of carbon has been created using a neural-network (NN) representation of the ab initio potential energy surface. The NN…
Ab initio quality neural-network potential for sodium
Hagai Eshet, Rustam Z. Khaliullin, Thomas D. Kuhne +2
An interatomic potential for high-pressure high-temperature (HPHT) crystalline and liquid phases of sodium is created using a neural-network (NN) representation of the ab initio po…