Frederick Stein

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

Franz Pöschel, Johann Pototschnig, Frederick Stein, Andreas Knüpfer et autres

Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods. Their use in production simulation codes, however, requires a well-defined mapping between the learned model and the host-code density representation. We …

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

Jan Wilhelm, Anna Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen et autres

One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. …

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

Jan Wilhelm, Anna Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen et autres

One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. …

cp2k/cp2k: CP2K v2026.2

Joost VandeVondele, Ole Schütt, Matthias Krack, tlaino et autres

New Features DFT+U with k-points for Mulliken methods (#4855) Energy Correction Harris functional with k-points (#5031) Lowdin population analysis for k-points (#5045) Wavefunction extrapolation for k-point calculations (#4884, #4943, #4949, #5219) GExt wavefunction extrapolation (#5043, #5229) Adaptively Compressed Exchange (ACE) option to …

ch, us, de, ie, si, gb (code pays fourni par la source)

Ion-modulated structure, proton transfer, and capacitance in the Pt-water electric double layer

Xiaoyu Wang, Junmin Chen, Zezhu Zeng, Frederick Stein et autres

Abstract The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that incorporates long-range electrostatics, enabling nanosecond simulations of metal-electrolyte interfaces under applied …

us, at, de, kr (code pays fourni par la source)

cp2k/dbcsr: Release v2.10.0

Alfio Lazzaro, Hans Pabst, Ole Schütt, Shoshana Jakobovits et autres

Update of the OpenCL backend Update CMake

ie, us, ch, de, it, si (code pays fourni par la source)

cp2k/dbcsr: Release v2.10.0

Alfio Lazzaro, Hans Pabst, Ole Schütt, Shoshana Jakobovits et autres

Update of the OpenCL backend Update CMake

ie, us, ch, de, it, si (code pays fourni par la source)

Systematic Trends in Water Properties Across Jacob's Ladder Density Functionals

Nam H Dào, Daniel S King, Frederick Stein, Xiaoyu Wang et autres

Kohn-Sham density functional theory is the workhorse of computational materials science and chemistry, but the optimal choice of exchange-correlation approximation for a given system is often unclear. Traditional benchmark studies typically compare selected density functional approximations (DFAs) against high-level quantum chemistry results …

us, no, ch, de (code pays fourni par la source)

The CP2K Program Package Made Simple

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy et autres

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 materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting …

The CP2K Program Package Made Simple

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy et autres

)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.

ch, es, de, gb, ca, us (code pays fourni par la source)

cp2k/cp2k: CP2K v2026.1

Joost VandeVondele, Ole Schütt, Matthias Krack, tlaino et autres

New Features Add new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron) (#4354) Active Space: Added a new longrange truncated potential for the ERI (#4357) Activate handling of GTH-SOC PP in Sirius (#4363) Molden output with cell/ECP/ghost/orbital(OT) information (#4364) CNEO-DFT energy and force …

ch, us, de, ie, si, gb, cn, ua (code pays fourni par la source)

The CP2K Program Package Made Simple

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy et autres

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 materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting …