Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces
As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …
Classical molecular dynamics simulation of electronically non-adiabatic processes
WH Miller, SJ Cotton - Faraday discussions, 2016 - pubs.rsc.org
Both classical and quantum mechanics (as well as hybrids thereof, ie, semiclassical
approaches) find widespread use in simulating dynamical processes in molecular systems …
approaches) find widespread use in simulating dynamical processes in molecular systems …
Multilayer formulation of the multiconfiguration time-dependent Hartree theory
A multilayer (ML) formulation of the multiconfiguration time-dependent Hartree (MCTDH)
theory is presented. In this new approach, the single-particle (SP) functions in the original …
theory is presented. In this new approach, the single-particle (SP) functions in the original …
[LIVRE][B] Multidimensional quantum dynamics: MCTDH theory and applications
The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …
comprehensive description of MCTDH and its theoretical background. There then follows a …
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
U Manthe - The Journal of chemical physics, 2008 - pubs.aip.org
The multiconfigurational time-dependent Hartree (MCTDH) approach facilitates
multidimensional quantum dynamics calculations by representing the wavepacket in an …
multidimensional quantum dynamics calculations by representing the wavepacket in an …
The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions
The time-dependent quantum wave packet approach has been improved and formulated to
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …
Multilayer multiconfiguration time-dependent Hartree theory
H Wang - The Journal of Physical Chemistry A, 2015 - ACS Publications
Multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory is a rigorous and
powerful method to simulate quantum dynamics in complex many-body systems. This …
powerful method to simulate quantum dynamics in complex many-body systems. This …
Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density
The self-consistent hybrid approach [H. Wang, M. Thoss, and WH Miller, J. Chem. Phys. 115,
2979 (2001), preceding paper] is applied to the spin-boson problem with Debye spectral …
2979 (2001), preceding paper] is applied to the spin-boson problem with Debye spectral …
Symmetrical windowing for quantum states in quasi-classical trajectory simulations
SJ Cotton, WH Miller - The Journal of Physical Chemistry A, 2013 - ACS Publications
A microscopically reversible approach toward computing reaction probabilities via classical
trajectory simulation has been developed that bins trajectories symmetrically on the basis of …
trajectory simulation has been developed that bins trajectories symmetrically on the basis of …
Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
SJ Cotton, WH Miller - The Journal of chemical physics, 2013 - pubs.aip.org
A recently described symmetrical windowing methodology [SJ Cotton and WH Miller, J.
Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to …
Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to …