Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Trajectory‐based nonadiabatic dynamics with time‐dependent density functional theory
Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …
theoretical chemistry, and practical implications range from the interpretation of atto‐and …
Including quantum decoherence in surface hop**
In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hop** framework. While kee** the …
account the quantum decoherence effect in a surface hop** framework. While kee** the …
Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics
Our picture of reactions on electronically excited states has evolved considerably in recent
years, due to advances in our understanding of points of degeneracy between different …
years, due to advances in our understanding of points of degeneracy between different …
Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground-and excited-state reaction paths and the conical …
D Tuna, D Lefrancois, Ł Wolański… - Journal of Chemical …, 2015 - ACS Publications
As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics
Mixed quantum− classical dynamics simulations at the multireference configuration
interaction (MR-CIS) level were performed for 9 H-adenine in order to understand its …
interaction (MR-CIS) level were performed for 9 H-adenine in order to understand its …
Dynamic electron correlation effects on the ground state potential energy surface of a retinal chromophore model
The ground state potential energy surface of the retinal chromophore of visual pigments (eg,
bovine rhodopsin) features a low-lying conical intersection surrounded by regions with …
bovine rhodopsin) features a low-lying conical intersection surrounded by regions with …
Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl) benzothiazole: a case study for excited-state intramolecular proton transfer systems
We study the ultrafast electronic relaxation of the proton transfer compound 2-(2′-
hydroxyphenyl) benzothiazole (HBT) in a joint approach of femtosecond pump–probe …
hydroxyphenyl) benzothiazole (HBT) in a joint approach of femtosecond pump–probe …
Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
The usage of time-derivative non-adiabatic coupling terms and partially coupled time-
dependent equations are investigated to accelerate non-adiabatic dynamics simulations at …
dependent equations are investigated to accelerate non-adiabatic dynamics simulations at …
Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal …
A recently reported algorithm for representing adiabatic states coupled by conical
intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is …
intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is …