130 citations · 288 across the 9 of their papers we have counts for
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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.…
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…