Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Coupled cluster theory for molecular polaritons: Changing ground and excited states
We present an ab initio correlated approach to study molecules that interact strongly with
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
Time‐dependent coupled‐cluster theory
B Sverdrup Ofstad, E Aurbakken… - Wiley …, 2023 - Wiley Online Library
Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
AI Krylov - Annu. Rev. Phys. Chem., 2008 - annualreviews.org
The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-
structure tool that allows one to describe a variety of multiconfigurational wave functions …
structure tool that allows one to describe a variety of multiconfigurational wave functions …
Nonadiabatic Quantum Chemistry Past, Present, and Future
DR Yarkony - Chemical reviews, 2012 - ACS Publications
This review discusses the current state of the art of theoretical descriptions, and
computational treatments, of nonadiabatic processes; reviews how the field got to this point; …
computational treatments, of nonadiabatic processes; reviews how the field got to this point; …
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Near-term quantum computers are expected to facilitate material and chemical research
through accurate molecular simulations. Several developments have already shown that …
through accurate molecular simulations. Several developments have already shown that …
Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection
S Gozem, F Melaccio, A Valentini… - Journal of chemical …, 2014 - ACS Publications
We report and characterize ground-state and excited-state potential energy profiles using a
variety of electronic structure methods along a loop lying on the branching plane associated …
variety of electronic structure methods along a loop lying on the branching plane associated …