Multistate energy decomposition analysis of molecular excited states
A multistate energy decomposition analysis (MS-EDA) method is described to dissect the
energy components in molecular complexes in excited states. In MS-EDA, the total binding …
energy components in molecular complexes in excited states. In MS-EDA, the total binding …
Calculations of excited electronic states by converging on saddle points using generalized mode following
Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …
surface describing the variation of the energy of the system as a function of the electronic …
Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory
The performance of multistate density functional theory (MSDFT) with nonorthogonal state
interaction (NOSI) is assessed for 100 vertical excitation energies against the theoretical …
interaction (NOSI) is assessed for 100 vertical excitation energies against the theoretical …
Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
Double excitations are crucial to understanding numerous chemical, physical, and biological
processes, but accurately predicting them remains a challenge. In this work, we explore the …
processes, but accurately predicting them remains a challenge. In this work, we explore the …
Reference Energies for Double Excitations: Improvement and Extension
F Kossoski, M Boggio-Pasqua, PF Loos… - Journal of Chemical …, 2024 - ACS Publications
In the realm of photochemistry, the significance of double excitations (also known as doubly
excited states), where two electrons are concurrently elevated to higher energy levels, lies in …
excited states), where two electrons are concurrently elevated to higher energy levels, lies in …
Many-Body Energy Decomposition Analysis (MB-EDA) Scheme based on Target State Optimization Self-Consistent Field (TSO-SCF) Method
In this paper, we combine an energy decomposition analysis (EDA) scheme with many-body
expansion (MBE) to develop a MB-EDA method to study the cooperative and anti …
expansion (MBE) to develop a MB-EDA method to study the cooperative and anti …
[引用][C] Direct unconstrained optimization of excited states in density functional theory
HDM Pham, RZ Khaliullin - arXiv preprint arXiv:2501.10907, 2025