Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Buch, V.

doi:10.1063/1.1497968

Cited by 30 publications

(32 citation statements)

References 28 publications

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“…While the SQTDH method has similarities to the other Gaussian wave packet (GWP) methods [9][10][11][12][13][14][15][16], it is distinguished by the treatment of momentum variables conjugate to the GWP widths that follow canonical equations of motion (EOM) in the conceptually extended phase space. This enabled straightforward formulations of analytical theories [2,4] as well as the realistic MD simulations [5,6].…”

Section: Introductionmentioning

confidence: 99%

Intermolecular diatomic energies of a hydrogen dimer with non-Born–Oppenheimer nuclear and electron wave packets

Hyeon‐Deuk

Ando

2012

Chemical Physics Letters

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We have developed an efficient theoretical framework of a non-Born-Oppenheimer (non-BO) nuclear and electron wave packet (NWP and EWP) method and applied it to intra-and inter-molecular energies of a hydrogen dimer. The energy surface functions were derived at low computational cost. In contrast with the ordinary BO nuclear quantization on a given energy surface that reduces the effective barrier, non-trivial non-BO interactions between the EWPs and NWPs resulted in increases of intermolecular rotational and translational barriers. A direct comparison demonstrated that the non-BO effect on the intermolecular energy is significant.

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Section: Introductionmentioning

confidence: 99%

Intermolecular diatomic energies of a hydrogen dimer with non-Born–Oppenheimer nuclear and electron wave packets

Hyeon‐Deuk

Ando

2012

Chemical Physics Letters

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“…The departure of the energy from a constant value can be used to monitor the validity of the approximation. Modified propagation equations, obtained from variational principles, have been derived and applied to various systems [43][44][45]. These alternative schemes sometimes exhibit greater stability than the LQA itself, but for the sake of illustration we retain this simplest approach.…”

Section: Wave Packet Generation and Propagationmentioning

confidence: 99%

Probing intermolecular communication via lattice phonons with time-resolved coherent anti-Stokes Raman scattering†

Rohrdanz

Cina

2006

Molecular Physics

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Calculations are presented demonstrating controlled intermolecular communication between dopant molecules via lattice phonons in a cryogenic matrix. By simulating a time-resolved coherent anti-Stokes Raman scattering (tr-CARS) experiment on an I 2 -molecule 'receiver,' its reception from a Ca-atom 'transmitter' of coherent lattice waves in a compressed linear chain of Ar atoms is monitored. A short pulse resonant with an atomic transition in Ca arrives at the sample before the tr-CARS pulses, and the coherent response of the host medium to the electronic excitation sends a rarefaction wave through the lattice. The arrival of this propagating distortion at the I 2 molecule is detected through the tr-CARS difference signal, the difference between tr-CARS signals with and without the Ca pulse. A normal-mode analysis of the equilibrium configuration is used to construct an initial Gaussian wave packet, which is propagated by locally quadratic approximations to the relevant many-body nuclear Hamiltonians. Results are presented for both resonant and sub-resonant excitation of the Ca atom. Calculations show a difference signal that turns on abruptly as the lattice wave generated by resonant Ca excitation reaches the I 2 chromophore.

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“…We intend to explore the use of thermostatted trajectories for the calculation of correlation functions in future work, which will generalise the existing microcanonical approaches [49][50][51][52][53] to finite temperature. This article is concerned with improving the accuracy of the approximate canonical phase-space density and canonical statistical averages.…”

Section: Introductionmentioning

confidence: 99%

A Gaussian wave packet phase-space representation of quantum canonical statistics

Coughtrie

Tew

2015

The Journal of Chemical Physics

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We present a mapping of quantum canonical statistical averages onto a phase-space average over thawed Gaussian wave-packet (GWP) parameters, which is exact for harmonic systems at all temperatures. The mapping invokes an effective potential surface, experienced by the wave packets, and a temperature-dependent phase-space integrand, to correctly transition from the GWP average at low temperature to classical statistics at high temperature. Numerical tests on weakly and strongly anharmonic model systems demonstrate that thermal averages of the system energy and geometric properties are accurate to within 1% of the exact quantum values at all temperatures.

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Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Cited by 30 publications

References 28 publications

Intermolecular diatomic energies of a hydrogen dimer with non-Born–Oppenheimer nuclear and electron wave packets

Intermolecular diatomic energies of a hydrogen dimer with non-Born–Oppenheimer nuclear and electron wave packets

Probing intermolecular communication via lattice phonons with time-resolved coherent anti-Stokes Raman scattering†

A Gaussian wave packet phase-space representation of quantum canonical statistics

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