Track topics on Twitter Track topics that are important to you
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I (Schmidt and Lorenz, Comput. Phys. Commun. 2017, 213, 223] and Part II (Schmidt and Hartmann, Comput. Phys. Commun. 2018, 228, 229] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagation techniques to WavePacket. There classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces, trajectories may switch between them. To model these transitions, two classes of stochastic algorithms have been implemented: (1) Tully's fewest switches surface hopping and (2) Landau-Zener-based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring nonadiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.1.0, which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, that is, for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available. © 2019 Wiley Periodicals, Inc.
This article was published in the following journal.
Name: Journal of computational chemistry
In this review we discuss intriguing properties of apparently classical optical elds, that go beyond purely classical context and allow us to speak about quantum characteristics of such elds...
We analyze dynamical large deviations of quantum trajectories in Markovian open quantum systems in their full generality. We derive a quantum level-2.5 large deviation principle for these systems, whi...
Symmetries of both closed- and open-system dynamics imply many significant constraints. These generally have instantiations in both classical and quantum dynamics (Noether's theorem, for instance, app...
In a Quantum Walk (QW) the "walker" follows all possible paths at once through the principle of quantum superposition, differentiating itself from classical random walks where one random path is taken...
The recent literature on near-term applications for quantum computers contains several examples of the applications of hybrid quantum-classical variational approaches. This methodology can be applied ...
The objetive of the study is to evaluate the effect of personalized quantum sonotherapy on the level of anxiety and pain in outpatients schedule for orthopedic surgery under regional anest...
The purpose of the study is to evaluate the safety and efficacy of the composite Nail - the Quantum interlocking intramedullary nailing system in the reduction of humeral fractures.
Background: The therapy with pulsed electromagnetic fields (PEFs) has been used as a therapeutic modality for at least 40 years. However, their effect in the migraine prophylaxis is unclea...
The lack of blood flow to the small intestine causes mesenteric ischemia. Using a Superconducting QUantum Interference Device (SQUID) which measures the magnetic field of the small intesti...
The lack of blood flow to the small intestine causes mesenteric ischemia. Using a Superconducting QUantum Interference Device (SQUID) which measures the magnetic field of the small intest...
Nanometer sized fragments (the dots) of semiconductor crystalline material which emit PHOTONS. The wavelength is based on the quantum confinement size of the dot. They are brighter and more persistent than organic chemical INDICATORS. They can be embedded in MICROBEADS for high throughput ANALYTICAL CHEMISTRY.
The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E=hv in which h is Planck's constant and v is the frequency of the radiation.
Nanometer-sized particles that are nanoscale in three dimensions. They include nanocrystaline materials; NANOCAPSULES; METAL NANOPARTICLES; DENDRIMERS, and QUANTUM DOTS. The uses of nanoparticles include DRUG DELIVERY SYSTEMS and cancer targeting and imaging.
Discrete concentrations of energy, apparently massless elementary particles, that move at the speed of light. They are the unit or quantum of electromagnetic radiation. Photons are emitted when electrons move from one energy state to another. (From Hawley's Condensed Chemical Dictionary, 11th ed)
A component of the CLASSICAL COMPLEMENT PATHWAY. C2 is cleaved by activated COMPLEMENT C1S into COMPLEMENT C2B and COMPLEMENT C2A. C2a, the COOH-terminal fragment containing a SERINE PROTEASE, combines with COMPLEMENT C4B to form C4b2a (CLASSICAL PATHWAY C3 CONVERTASE) and subsequent C4b2a3b (CLASSICAL PATHWAY C5 CONVERTASE).