130 citations · 288 across the 9 of their papers we have counts for
9 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.…
Velocity Anisotropy in Self-Gravitating Molecular Clouds. I: Simulation
Frank Otto, Weiguang Ji, Hua-bai Li
The complex interplay between turbulence, magnetic fields, and self-gravity leads to the formation of molecular clouds out of the diffuse interstellar medium (ISM). One avenue of s…
Self-similar Fragmentation Regulated by Magnetic Fields in a Massive Star Forming Filament
Hua-bai Li, Ka Ho Yuen, Frank Otto +6
Most molecular clouds are filamentary or elongated. Among those forming low-mass stars, their long axes tend to be either parallel or perpendicular to the large-scale (10-100 pc) m…
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…
Multi-Layer Potfit: An Accurate Potential Representation for Efficient High-Dimensional Quantum Dynamics
Frank Otto
The multi-layer multi-configuration time-dependent Hartree method (ML-MCTDH) is a highly efficient scheme for studying the dynamics of high-dimensional quantum systems. Its use is…
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…