13 citations
- Institute of PhysicsUA17 papers
- Centre National de la Recherche ScientifiqueFR4 papers
- Xiamen UniversityCN4 papers
- Birla Institute of Technology, MesraIN3 papers
- Korea Advanced Institute of Science and TechnologyKR3 papers
- Nicolaus Copernicus Astronomical CenterPL3 papers
- Anhui UniversityCN2 papers
- Astronomical Institute of the Slovak Academy of SciencesSK2 papers
- Astronomical ObservatoryRS2 papers
- Institute of AstronomyRU2 papers
- Institute of Astronomy and Astrophysics, Academia SinicaTW2 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di MilanoIT2 papers
5 papers · 1 filter
Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD
Seyedehdelaram Jahani, Katharina Boguslawski, PaweÅ Tecmer
We introduce a mean-field-like computational model for calculating ionization potentials (IPs) based on the pair Coupled Cluster Doubles (pCCD) wave function. Specifically, our mod…
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski +1
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluste…
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the -Linker of Carbazole-Based Systems
Ram Dhari Pandey, Marta Galynska, Katharina Boguslawski +1
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enabl…
The two-positron gluic bond as a manifestation of "super" van der Waals interactions
Mohammad Goli, Dario Bressanini, Shant Shahbazian
Recently, it has been demonstrated theoretically that the interaction of two PsH atoms, each being a stable bound state of a hydrogen atom and a positronium atom, is attractive, le…
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space
Fuchun Ge, Yuxinxin Chen, Pavlo O. Dral
Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We pr…