相关论文: On the description of conical intersections betwee…
Conical intersections between electronic potential energy surfaces are paradigmatic for the study of non-adiabatic processes in the excited states of large molecules. However, since the corresponding dynamics occurs on a femtosecond…
Conical intersections are common in molecular physics and photochemistry, and are often invoked to explain observed reaction products. A conical intersection can occur when an excited electronic potential energy surface intersects with the…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
This book chapter is a general introduction to photo-dynamics. An outlined structure to the theoretical studies on classical/quantum/mixed dynamics were described from the literature point of view. Such methods get constrained for the…
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
Conical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapid timescales and subtle structural changes involved. We…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
Conical intersections between electronic states often dictate the chemistry of photoexcited molecules. Recently developed sources of ultrashort extreme ultraviolet (XUV) pulses tuned to element-specific transitions in molecules allow for…
Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions,the dark 2$^1$Ag…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic…
Non-adiabatic dynamics and conical intersections play a central role in the chemistry of most polyatomic molecules, ranging from isomerization to heterocyclic ring opening and avoided photo-damage of DNA. Studying the underpinning…
We present a multi-reference generalization of the algebraic diagrammatic construction theory (ADC) [J. Schirmer, Phys. Rev. A 26, 2395 (1982)] for excited electronic states. The resulting multi-reference ADC approach (MR-ADC) can be…