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Author

Vahideh Alizadeh

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Open access Sep 2026

Periodic GFN2‑xTB in CP2K: Multipolar Ewald Electrostatics, k‑Point Sampling, and Transferability Benchmarks for Solids

Extended tight-binding methods are attractive for condensed-phase simulations because they retain an explicit electronic Hamiltonian at a cost far below conventional density functional theory. Their transferability to periodic materials, however, cannot be assessed reliably without a genuinely periodic Hamiltonian, Bri...

Vahideh Alizadeh, Johann V. Pototschnig, L. M. Seidler et al. · 1 citation
Open access Jul 2026

Benchmarking semiempirical quantum chemical methods on liquid water.

Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap...

Xin Wu, Hossam Elgabarty, Vahideh Alizadeh et al. · 1 citation

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