Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems
The GW-Bethe–Salpeter equation (BSE) method is promising for calculating the low-lying
excitonic states of molecular systems. However, so far it has only been applied to rather …
excitonic states of molecular systems. However, so far it has only been applied to rather …
Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions
We present a simple and accurate GW implementation based on a combination of a Laplace
transform (LT) and other acceleration techniques used in post-self-consistent field quantum …
transform (LT) and other acceleration techniques used in post-self-consistent field quantum …
Particle–Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
The particle–particle random phase approximation (ppRPA) within the hole–hole channel
was recently proposed as an efficient tool for computing excitation energies of point defects …
was recently proposed as an efficient tool for computing excitation energies of point defects …
Excited-state properties for extended systems: efficient hybrid density functional methods
Time-dependent density functional theory has become state-of-the-art for describing
photophysical and photochemical processes in extended materials because of its affordable …
photophysical and photochemical processes in extended materials because of its affordable …
Hot carrier extraction from 2D semiconductor photoelectrodes
R Austin, YR Farah, T Sayer… - Proceedings of the …, 2023 - National Acad Sciences
Hot carrier-based energy conversion systems could double the efficiency of conventional
solar energy technology or drive photochemical reactions that would not be possible using …
solar energy technology or drive photochemical reactions that would not be possible using …
Minimal auxiliary basis set approach for the electronic excitation spectra of organic molecules
We report a minimal auxiliary basis model for time-dependent density functional theory
(TDDFT) with hybrid density functionals that can accurately reproduce excitation energies …
(TDDFT) with hybrid density functionals that can accurately reproduce excitation energies …
Super-resolution techniques to simulate electronic spectra of large molecular systems
An accurate treatment of electronic spectra in large systems with a technique such as time-
dependent density functional theory is computationally challenging. Due to the Nyquist …
dependent density functional theory is computationally challenging. Due to the Nyquist …
Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N2 ln N) Scaling in the Plane-Waves Formalism
S Cigagna, G Menegatti, P Umari - Journal of Chemical Theory …, 2024 - ACS Publications
We introduce a method for reducing the number of valence states entering the calculation of
screened the Coulomb interaction W in GW calculations. In this way, denoting with N the …
screened the Coulomb interaction W in GW calculations. In this way, denoting with N the …
The eXact integral simplified time-dependent density functional theory (XsTD-DFT)
In the framework of simplified quantum chemistry methods, we introduce the eXact integral
simplified time-dependent density functional theory (XsTD-DFT). This method is based on …
simplified time-dependent density functional theory (XsTD-DFT). This method is based on …
Investigation of the Structure and Optical Properties of Polymethine-Based NIR-II Fluorophores Using Many-Body Perturbation Theory: GW-BSE Approaches
Fluorescence imaging is a widely used technique for detecting pathophysiological
microenvironments and guiding fluorescence-guided therapy owing to its noninvasiveness …
microenvironments and guiding fluorescence-guided therapy owing to its noninvasiveness …