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Quantum dynamics

Path integral molecular dynamics (Wikipedia)


S Hammes-Schiffer, Nuclear-electronic orbital methods: Foundations and prospects, JCP 155, 030901 (2021)

A U J Lode, C Leveque, L B Madsen, A I Streltsov, O E Alon, Multiconfigurational time-dependent Hartree approaches for indistinguishable particles, RMP 92, 011001 (2020)

G W Richings, I Polyak, K E Spinlove, G A Worth, I Burghardt, B Lasorne, Quantum dynamics simulations using Gaussian wavepackets: the vMCG method, Int Rev Phys Chem 34, 269 (2015)

S Habershon, D Manolopoulos, T Markland, T Miller, Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space, ARPC 64, 387 (2013)

E R Bittner, Quantum Dynamics: Applications in Biological and Materials Systems (CRC, 2009)

Multidimensional Quantum Dynamics: MCTDH Theory and Applications, ed H Meyer, F Gatti, G Worth (Wiley, 2009)

M H Beck, A Jackle, G A Worth, H D Meyer, The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets, PR 324, 1 (2000)

V A Benderskii, V I Goldanskii, D E Makarov, Quantum dynamics in low-temperature chemistry, PR 233, 195 (1993)


S Bao, N Raymond, M Nooijen, Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics, JCP 160, 094105 (2024) – doi

J Dickinson, Q Yu, S Hammes-Schiffer, Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory for Multiple Proton Transfer Processes, JPCL 14, 6170 (2023) – doi

S Mainali, F Gatti, D Iouchtchenko, P Roy, H Meyer, Comparison of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains, JCP 154, 174106 (2021)

W Ryu, G Voth, Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching, JPCA 126, 6004 (2022)

J Schulze, M F Shibl, M J Al-Marri, O Kuhn, Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex, JCP 144, 185101 (2016)

D Skouteris, V Barone, A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine molecules, JCP 140, 244104 (2014)

J Richardson, M Thoss, Communication: Nonadiabatic ring-polymer molecular dynamics, JCP 139, 031102 (2013)

A Abedi, N T Maitra, E K U Gross, Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction, JCP 137, 22A530 (2012)