175 citations · 1.6k across the 46 of their papers we have counts for
47 papers
Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD
Seyedehdelaram Jahani, Katharina Boguslawski, Paweł 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…
Oscillator Strengths and Transition Dipole Moments from a Simplified Equation-of-Motion Coupled Cluster Formalism within the Frozen-Pair Approximation
Seyedehdelaram Jahani, Katharina Boguslawski, Pawel Tecmer
In this work, we derive the working equations for the transition density matrices within the equation-of-motion frozen-pair coupled-cluster framework. We focus specifically on the…
A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
Lena Szczuczko, Julia Szczuczko, Marta Gałyńska +1
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefuncti…
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
Katharina Boguslawski, Paweł Tecmer
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combi…
Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture
Antonina Dobrowolska, Julian Świerczyński, Paweł Tecmer +6
In this work, we introduce new batching algorithms to effectively handle large contractions encountered in coupled-cluster singles and doubles (CCSD) implementations in Python on t…
Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
Saman Behjou, Iulia Emilia Brumboiu, Katharina Boguslawski
We introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair co…
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…
Efficient and reliable modeling of large -electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methods
Zahra Karimi, Somayeh Ahmadkhani, Katharina Boguslawski +1
Model Hamiltonians offer a cost-effective way to capture the key physics of large -conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian…
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…
Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties
Somayeh Ahmadkhani, Katharina Boguslawsk, Paweł Tecmer
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us…
Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
Marta Gałyńska, Matheus M. F. de Moraes, Paweł Tecmer +1
Present-day state-of-the-art ab initio many-body calculations on f-block containing cold molecules heavily focus on perturbative approaches for spin-orbit coupling and exclude a su…
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
Marta Gałyńska, Paweł Tecmer, Katharina Bogusławski
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of…
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer +1
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of…
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski +3
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which re…
Benchmarking ionization potentials from pCCD tailored coupled cluster models
Marta Gałyńska, Katharina Boguslawski
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and un…
Accelerating Pythonic coupled cluster implementations: a comparison between CPUs and GPUs
Maximilian H. Kriebel, Paweł Tecmer, Marta Gałyńska +2
We scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a \texttt{NVIDIA} Tesla V100S PCIe 32GB (rev 1a) Graphics Process…
Geminal-based strategies for modeling large building blocks of organic electronic materials
Paweł Tecmer, Marta Gałyńska, Lena Szczuczko +1
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifical…
Static Embedding with Pair Coupled Cluster Doubles Based Methods
Rahul Chakraborty, Katharina Boguslawski, Paweł Tecmer
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (W…
Benchmarking ionization potentials from the simple pCCD model
Saddem Mamache, Marta Gałyńska, Katharina Boguslawski
The electron-detachment energy is measured by its ionization potential (IP). As a result, it is a fundamental observable and important molecular electronic signature in photoelectr…
The relationship between structure and excited-state properties in polyanilines from geminal-based methods
Seyedehdelaram Jahani, Katharina Boguslawski, Paweł Tecmer
We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically…
A configuration interaction correction on top of pair coupled cluster doubles
Artur Nowak, Katharina Boguslawski
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies hav…
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Aleksandra Leszczyk, Mihály Máté, Örs Legeza +1
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performa…
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak +4
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toruń.…
Orbital entanglement and correlation from pCCD-tailored Coupled Cluster wave functions
Artur Nowak, Ors Legeza, Katharina Boguslawski
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that bro…