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 interfac...

We develop constrained nuclear-electronic orbital density functional theory (CNEO–DFT) with periodic boundary conditions, enabling simultaneous quantum mechanical treatment of both electrons and nucle...

Note This is the last release with a GNU Makefile. Please migrate to CMake. New Features TDDFPT: Add exciton descriptors (#3847) Efield implementation for xTB (#3883) Atom code: Add option to wri...

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates this task to specialized computational chemistry software while it serves as an intermediary between these external programs and computes the interactions between the subsystems. MiMiC minimizes issues typically associated with molecular dynamics performed with multiple programs by adopting a multiple-program multiple-data paradigm combined with a loose-coupling model. In this work, we present the addition of a new client program, CP2K, to the MiMiC ecosystem. Moreover, to align the implementation of MiMiC with its modular philosophy, we performed a major refactoring of the entire framework. This endeavor unlocks its full flexibility and reduces any future efforts for introducing new programs to a minimum. Furthermore, by thorough timing analysis, we verify that the introduced changes do not affect the performance of MiMiC or CP2K, and neither are they a source of significant computational overheads that would be detrimental to simulation efficiency. Finally, we demonstrate the benefits of the framework’s modular design, by performing a QM/MM MD simulation combining CP2K with previously interfaced OpenMM, with no additional implementation effort required.

Some initial results on the reactivity of a primal carbon cluster towards ammonia in space, Kalchevski, Dobromir Antonov, Trifonov, Dimitar, Kolev, Stefan Kolev, Popov, Valentin, Aleksandrov, Hristiyan, Dimov, Dimitar Angelov, Milenov, Teodor Ivanov

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Date: 13 May 2025 Time: 15:00 CEST Registration   Abstract These days, computational chemists can choose from a wide variety of software packages, each with its own unique features and strengths. Man...

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This website provides an equivalent to the famous basis set exchange for the basis sets and GTH pseudopotentials used in the CP2K program.

A major challenge in modeling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so tha...

We present a theoretical study of assembling clusters and nanoparticles in space from primordial aggregations of unbound carbon atoms. Geometry optimization and SCC-DFTB dynamics methods are employed ...