A-VCI: A flexible method to efficiently compute vibrational spectra.

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A-VCI: A flexible method to efficiently compute vibrational spectra.

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2017 nî lūn-bûn

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2017年論文

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A-VCI: A flexible method to efficiently compute vibrational spectra.

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A-VCI: A flexible method to efficiently compute vibrational spectra.

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A-VCI: A flexible method to efficiently compute vibrational spectra.

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P1476

A-VCI: A flexible method to efficiently compute vibrational spectra

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P2093

Didier Bégué

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Olivier Coulaud

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Vincent Le Bris

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P2860

Propagation with distributed Gaussians as a sparse, adaptive basis for higher-dimensional quantum dynamics.

One Million Quantum States of Benzene.

Solving the Schroedinger equation using Smolyak interpolants.

Configuration selection as a route towards efficient vibrational configuration interaction calculations.

A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.

Quantum Dynamics in Phase Space using Projected von Neumann Bases.

Using Nested Contractions and a Hierarchical Tensor Format To Compute Vibrational Spectra of Molecules with Seven Atoms.

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices.

Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures.

P304

214108

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P31

scholarly article

P356

10.1063/1.4984266

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P407

English

P433

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P478

146

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P50

Isabelle Baraille

Marc Odunlami

P577

2017-06-01T00:00:00Z

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P698

28595393

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P932

5472436

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