Research Articles
GW-BSE vs CC2: Benchmarking Triplet Excitation Energies for Drug Discovery & Photodynamic Therapy
This article provides a comprehensive benchmark analysis of the GW-Bethe-Salpeter Equation (GW-BSE) and CC2 methods for calculating triplet excitation energies, critical for photochemistry and photodynamic therapy (PDT) drug design.
Beyond Kohn-Sham: How GW-BSE Calculations Predict Singlet Fission Driving Forces for Next-Generation Materials
This article provides researchers and material scientists with a comprehensive guide to using advanced GW-BSE (Bethe-Salpeter Equation) calculations for predicting and understanding the singlet fission (SF) driving force in novel...
Benchmarking GW-BSE for Organic Molecules: A Quantum Chemistry Guide for Drug Discovery & Materials Science
This comprehensive guide explores the GW approximation and Bethe-Salpeter Equation (GW-BSE) method for accurately predicting the excited-state properties of organic molecules, a critical task for photovoltaics, OLEDs, and drug development.
From GW-BSE Theory to Bio-Optical Predictions: A Complete Guide to Dielectric Function Calculations
This article provides a comprehensive guide for researchers on calculating the frequency-dependent dielectric function and optical spectra using the GW approximation and Bethe-Salpeter Equation (GW-BSE).
GW-BSE Methodology: Calculating Excited States of Interstellar Molecules for Biomedical Insights
This article explores the application of the GW approximation and Bethe-Salpeter Equation (GW-BSE) methodology for accurately simulating the excited electronic states of complex interstellar molecules.
Mastering the GW-BSE Method for Accurate Excited State Calculations: A Practical Guide for Computational Chemistry and Drug Discovery
This comprehensive tutorial provides a practical, step-by-step guide to implementing the GW-BSE (Bethe-Salpeter Equation) method for calculating excited state properties of molecules and materials.
Implementing GW-BSE in External Magnetic Fields: A Guide for Computational Material and Drug Discovery
This article provides a comprehensive guide for researchers implementing the GW approximation and Bethe-Salpeter equation (GW-BSE) under external magnetic fields.
GW-BSE vs DFT: Decoding the Fundamental Gap-Optical Gap Difference in Molecular Systems for Drug Discovery
This article provides a comprehensive analysis of the critical distinction between the fundamental gap and the optical gap in molecular and materials science, with a focus on the GW approximation...
GW-BSE for Organic Photovoltaics: A Computational Guide for Materials Discovery and Optimization
This article provides a comprehensive guide to the GW approximation and Bethe-Salpeter equation (GW-BSE) methodology for accurately predicting the electronic and optical properties of organic semiconductors in photovoltaics.
GW-BSE for Molecular Crystals: A Practical Guide to Periodic Boundary Conditions and Excited-State Calculations
This comprehensive guide provides researchers, scientists, and drug development professionals with an in-depth exploration of the GW-Bethe-Salpeter Equation (GW-BSE) methodology applied to molecular crystals under periodic boundary conditions (PBC).