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 …
Perspective on Coupled-cluster Theory. The evolution toward simplicity in quantum chemistry
RJ Bartlett - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Coupled-cluster theory has revolutionized quantum chemistry. It has provided the framework
to effectively solve the problem of electron correlation, the main focus of the field for over 60 …
to effectively solve the problem of electron correlation, the main focus of the field for over 60 …
Accelerating real-time coupled cluster methods with single-precision arithmetic and adaptive numerical integration
We explore the framework of a real-time coupled cluster method with a focus on improving
its computational efficiency. Propagation of the wave function via the time-dependent …
its computational efficiency. Propagation of the wave function via the time-dependent …
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
On the basis set selection for calculations of core-level states: Different strategies to balance cost and accuracy
We present a study on basis set effects in correlated calculations of core-level states. While it
is well recognised that the core-level states require using more extensive basis sets than …
is well recognised that the core-level states require using more extensive basis sets than …
[HTML][HTML] Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation
W Skomorowski, AI Krylov - The Journal of Chemical Physics, 2021 - pubs.aip.org
X-ray absorption creates electron vacancies in the core shell. These highly excited states
often relax by Auger decay—an autoionization process in which one valence electron fills …
often relax by Auger decay—an autoionization process in which one valence electron fills …
[HTML][HTML] Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation
We present the time-independent (TI) and time-dependent (TD) equation of motion coupled-
cluster (EOM-CC) oscillator strengths not limited to those obtained by the dipole …
cluster (EOM-CC) oscillator strengths not limited to those obtained by the dipole …
Real-time equation-of-motion coupled-cluster cumulant green's function method: Heterogeneous parallel implementation based on the tensor algebra for many-body …
We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-
CC) cumulant Green's function method [J. Chem. Phys. 2020, 152, 174113] within the …
CC) cumulant Green's function method [J. Chem. Phys. 2020, 152, 174113] within the …
Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states
This paper explores the utility of the quantum phase estimation (QPE) algorithm in
calculating high-energy excited states characterized by the promotion of electrons …
calculating high-energy excited states characterized by the promotion of electrons …
Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory
A time-dependent equation-of-motion coupled-cluster singles and doubles (TD-EOM-CCSD)
method is implemented, which uses a reduced basis calculated with the asymmetric band …
method is implemented, which uses a reduced basis calculated with the asymmetric band …