Semiclassical molecular dynamics of wave packets

Corbin, Nancy; Singer, K.

doi:10.1080/00268978200101511

Cited by 50 publications

(25 citation statements)

References 8 publications

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“…Ne 13 dynamics in the lowest icosahedral minimum region was examined by Fredj et al, 21 using a TDSCF product of normal mode GWPs. Corbin and Singer 10 and Singer and Smith 11 tested two TDSCF versions of VWPs on solid, liquid, and gaseous neon, with periodic boundaries.…”

Section: ͑2͒mentioning

confidence: 99%

“…10 Each atom is represented by a nonspherical threedimensional wave packet, moving in the average field of the rest. Thus, ϭ⌸ n n , ͑9͒…”

Section: B Tdscf-vwp Calculationsmentioning

confidence: 99%

“…In the present study, multidimensional Gaussian variational wave packets ͑VWPs͒ [5][6][7][8][9][10][11][12][13] are explored as a simulation tool. The long-range goal is calibration of a simulation method for studies of dynamics in strongly anharmonic clusters and condensed phases, especially in regimes of high amplitude motions, and in the liquid range.…”

Section: Introductionmentioning

confidence: 99%

“…Improved solutions based on the variational principle and employing either a single Gaussian or swarms of Gaussians were investigated by a number of authors. [5][6][7][8][9][10][11][12][13] In this study the formulation of Coalson and Karplus is followed. 12 …”

Section: Introductionmentioning

confidence: 99%

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Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Buch

2002

The Journal of Chemical Physics

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Variational Gaussian wave packets are investigated as a simulation tool. The method is tested on the Ne13 cluster in the liquid- and solid-like regimes. Feasibility of fully correlated 39-dimensional wave packets is demonstrated for the latter system. The problems associated with long-time wave packet dynamics in the liquid range are identified and discussed. The usefulness of the method is limited by wave packet broadening in the course of the trajectory. A procedure is suggested employing consecutive segments of variational wave packet trajectories.

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Section: ͑2͒mentioning

confidence: 99%

“…10 Each atom is represented by a nonspherical threedimensional wave packet, moving in the average field of the rest. Thus, ϭ⌸ n n , ͑9͒…”

Section: B Tdscf-vwp Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Buch

2002

The Journal of Chemical Physics

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“…Simple potentials, such as the Lennard Jones potential, can be accurately fit by only a few terms with real α p [7,31].…”

Section: Vgw-mc: Variational-gaussian-wavepacket Monte-carlomentioning

confidence: 99%

Thermodynamics and equilibrium structure of Ne38 cluster: Quantum mechanics versus classical

Predescu

Frantsuzov

Mandelshtam

2005

The Journal of Chemical Physics

107

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The equilibrium properties of classical LJ38 versus quantum Ne38 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket Monte-Carlo (VGW-MC) methods. The PIMC and the classical MC simulations are implemented in the parallel tempering framework. The classical heat capacity Cv(T ) curve agrees well with that of Neirotti et al [J. Chem. Phys. 112, 10340 (2000)], although a much larger confining sphere is used in the present work. The classical Cv(T ) shows a peak at about 6 K, interpreted as a solid-liquid transition, and a shoulder at ∼4 K, attributed to a solid-solid transition involving structures from the global octahedral (O h ) minimum and the main icosahedral (C5v) minimum. The VGW method is used to locate and characterize the low energy states of Ne38, which are then further refined by PIMC calculations. Unlike the classical case, the ground state of Ne38 is a liquid-like structure. Among the several liquid-like states with energies below the two symmetric states (O h and C5v), the lowest two exhibit strong delocalization over basins associated with at least two classical local minima. Because the symmetric structures do not play an essential role in the thermodynamics of Ne38, the quantum heat capacity is a featureless curve indicative of the absence of any structural transformations. Good agreement between the two methods, VGW and PIMC, is obtained. The present results are also consistent with the predictions by Calvo et al [J. Chem. Phys. 114, 7312 (2001)] based on the Quantum Superposition Method within the harmonic approximation. However, because of its approximate nature, the latter method leads to an incorrect assignment of the Ne38 ground state as well as to a significant underestimation of the heat capacity.

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Time‐Dependent Wavepacket Approach to Optical Spectroscopy Involving Nonadiabatically Coupled Potential Surfaces

Coalson

1989

Advances in Chemical Physics

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Semiclassical molecular dynamics of wave packets

Cited by 50 publications

References 8 publications

Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Exploration of multidimensional variational Gaussian wave packets as a simulation tool

Thermodynamics and equilibrium structure of Ne38 cluster: Quantum mechanics versus classical

Time‐Dependent Wavepacket Approach to Optical Spectroscopy Involving Nonadiabatically Coupled Potential Surfaces

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