Related papers: Geminal-based strategies for modeling large buildi…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
We present a new geminal product wave function ansatz where the geminals are not constrained to be strongly orthogonal nor to be of seniority zero. Instead, we introduce weaker orthogonality constraints between geminals which significantly…
We present a pipeline to study the device performance of organic solar cells in silico. We introduce a mathematical model that includes the dynamics of excitons as well as their dissociation at bulk heterojunctions within the nanomorphology…
Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by understanding their…
Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic…
Polymer based organic photovoltaic (OPV) technology offers a relatively inexpensive option for solar energy conversion provided its efficiency increases beyond the current level (6-7%) along with significant improvements in operational…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Organic photovoltaics (OPVs) are promising candidates for future sustainable technologies, including applications within the renewable energy sector, such as solar cells and indoor light recycling, and photodetection. However, the…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide…
Metallic nanoparticles (NPs) support localized surface plasmon resonances (LSPRs), which enable to concentrate sunlight at the active layer of solar cells. However, full-wave modeling of the plasmonic solar cells faces great challenges in…
A series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbial dependent electronic mass enhancements parameters are compared with…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
Dye-sensitized solar cells (DSC), built upon organic/inorganic hybrid materials, are promising third generation solar cells, which attract wide attentions due to their low-cost, flexibility and environment-friendly properties. We review…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
In this perspective, we explore the insights into the device physics of perovskite solar cells gained from modeling and simulation of these devices. We discuss a range of factors that influence the modeling of perovskite solar cells,…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…