Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
Strong coupling in chiral cavities: nonperturbative framework for enantiomer discrimination
The development of efficient techniques to distinguish mirror images of chiral molecules
(enantiomers) is very important in both chemistry and physics. Enantiomers share most …
(enantiomers) is very important in both chemistry and physics. Enantiomers share most …
Polariton ring currents and circular dichroism of Mg-porphyrin in a chiral cavity
By placing Mg-porphyrin molecules in a chiral optical cavity, time reversal symmetry is
broken, and polariton ring currents can be generated with linearly polarized light, resulting in …
broken, and polariton ring currents can be generated with linearly polarized light, resulting in …
Direct Probe of Conical Intersection Photochemistry by Time-Resolved X-ray Magnetic Circular Dichroism
The direct probing of photochemical dynamics by detecting the electronic coherence
generated during passage through conical intersections is an intriguing challenge. The …
generated during passage through conical intersections is an intriguing challenge. The …
Relativistic Kramers-unrestricted exact-two-component density matrix renormalization group
In this work we develop a variational relativistic density matrix renormalization group
(DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using …
(DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using …
Comparison of length, velocity, and symmetric gauges for the calculation of absorption and electric circular dichroism spectra with real-time time-dependent density …
J Mattiat, S Luber - Journal of Chemical Theory and Computation, 2022 - ACS Publications
A velocity and symmetric gauge implementation for real-time time-dependent density
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …
Modeling ultrafast electron dynamics in strong magnetic fields using real-time time-dependent electronic structure methods
An implementation of real-time time-dependent Hartree–Fock (RT-TDHF) and current
density functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is …
density functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is …
Optimizing molecular geometries in strong magnetic fields
An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-
density functional theory (CDFT) levels is presented for the study of molecular structure in …
density functional theory (CDFT) levels is presented for the study of molecular structure in …
Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation
Four-component Dirac–Hartree–Fock is an accurate mean-field method for treating
molecular systems where relativistic effects are important. However, the computational cost …
molecular systems where relativistic effects are important. However, the computational cost …