63 citations · 174 across the 8 of their papers we have counts for
8 papers
Relaxation Augmented Free Energy Perturbation
Ying-Chih Chiang, Livia B. Pártay, Guanglian Li +4
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreve…
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH
Frank Otto, Ying-Chih Chiang, Daniel Peláez
Quantum molecular dynamics simulations with MCTDH or ML-MCTDH perform best if the potential energy surface (PES) has a sum-of-products (SOP) or multi-layer operator (MLOp) structur…
Multi-Layer Free Energy Perturbation
Ying-Chih Chiang, Frank Otto
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy.…
The Exact Wavefunction Factorization of a Vibronic Coupling System
Ying-Chih Chiang, Shachar Klaiman, Frank Otto +1
We investigate the exact wavefunction as a single product of electronic and nuclear wavefunction for a model conical intersection system. Exact factorized spiky potentials and node…
Vibrationally Resolved Decay Width of Interatomic Coulombic Decay in HeNe
F. Trinter, J. B. Williams, M. Weller +17
We investigate the ionization of HeNe from below the He 1s3p excitation to the He ionization threshold. We observe HeNe ions with an enhancement by more than a factor of 60 whe…
Kinetic Energy Release in Fragmentation Processes following Electron Emission: A time dependent approach
Ying-Chih Chiang, Frank Otto, Hans-Dieter Meyer +1
A time-dependent approach for the kinetic energy release (KER) spectrum is developed for a fragmentation of a diatomic molecule after an electronic decay process, e.g. Auger proces…
Interrelation between the distributions of kinetic energy release and emitted electron energy following a decay of electronic states
Ying-Chih Chiang, Frank Otto, Hans-Dieter Meyer +1
In an electronic decay process followed by fragmentation the kinetic energy release and electron spectra can be measured. Classically they are the mirror image of each other, a fac…
Resonant Auger decay of the core-excited CO molecule in intense X-ray laser fields
Philipp V. Demekhin, Ying-Chih Chiang, Lorenz S. Cederbaum
The dynamics of the resonant Auger (RA) process of the core-excited CO(1s) molecule in an intense X-ray laser field is studied theoretically. The theoreti…