Intermolecular interactions

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A six-dimensional H2–H2 potential energy surface for bound state spectroscopy, Journal of Chemical Physics (2008)

We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic...

 

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Three-body interactions in solid parahydrogen, Chemical Physics Letters (2008)

We use coupled-cluster ab initio methods to evaluate the non-pairwise-additive interactions in clusters of three...

 

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Dependence of the H2–H2 interaction on the monomer bond lengths: Steps toward an accurate ab initio estimate, Few-Body Systems (2006)

We compute the vibrational coupling between two H2 molecules from ab initio quantum chemical calculations...

 

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Interaction-induced dipole moment of the Ar–H2 dimer: dependence on the H2 bond length, Journal of Chemical Physics (2006)

We present ab initio calculations of the interaction-induced dipole moment of the Ar–H2 van der...

 

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Vibrational dependence of the H2–H2 C6 coefficients, Journal of Chemical Physics (2005)

We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a...

 

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The He-LiH potential energy surface revisited. I. An interpolated rigid rotor surface, Journal of Chemical Physics (1999)

We reconsider the potential energy surface of the He–LiH system recently examined by Gianturco and...

 

Solid hydrogen

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Three-body interactions in solid parahydrogen, Chemical Physics Letters (2008)

We use coupled-cluster ab initio methods to evaluate the non-pairwise-additive interactions in clusters of three...

 

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Infrared-active vibron bands associated with substitutional impurities in solid parahydrogen, Journal of Chemical Physics (2003)

We present a model for the line shapes of infrared-active Q1(0) vibron bands observed in...

 

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Probing quantum solvation with infrared spectroscopy: Infrared activity induced in solid parahydrogen by N2 and Ar dopants, Chemical Physics Letters (2002)

We present the first high-resolution study of the infrared (IR) absorption spectra of solid parahydrogen...

 

Molecule-surface interactions

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Pairwise additive model for the He-MgO(100) interaction (with Britta Johnson), Journal of Physical Chemistry A (2011)

We develop a model, based on pairwise additive He-Mg and He-O interactions, for the potential...

 

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Direct observation of H2 binding to a metal oxide surface, Physical Review Letters (2008)

Inelastic neutron scattering is used to probe the dynamical response of H2 films adsorbed on...

 

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Simulating CH4 physisorption on ionic crystals: Limitations of an atomic partial charge model (with Philip Stimac), European Physical Journal D (2008)

We use quantum chemical techniques to evaluate the electrostatic and polarization components of the interaction...

 

Quantum Monte Carlo

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QSATS: MPI-driven quantum simulations of atomic solids at zero temperature, Computer Physics Communications (2011)

We describe QSATS, a parallel code for performing variational path integral simulations of the quantum...

 

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A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems, Computer Physics Communications (2009)

Interest in the study of structural and energetic properties of highly quantum clusters, such as...

 

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FPGA acceleration of a quantum Monte Carlo application, Parallel Computing (2008)

Quantum Monte Carlo methods enable us to determine the ground-state properties of atomic or molecular...

 

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Population size bias in descendant-weighted diffusion quantum Monte Carlo simulations (with G. Lee Warren), Physical Review E (2006)

We consider the influence of population size on the accuracy of diffusion quantum Monte Carlo...

 

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Variational path integral simulations using discretized coordinates, Chemical Physics Letters (2006)

We describe a variational path integral simulation algorithm for quantum Monte Carlo studies of many-body...

 

Spectroscopy

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A six-dimensional H2–H2 potential energy surface for bound state spectroscopy, Journal of Chemical Physics (2008)

We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic...

 

PDF

Infrared-active vibron bands associated with substitutional impurities in solid parahydrogen, Journal of Chemical Physics (2003)

We present a model for the line shapes of infrared-active Q1(0) vibron bands observed in...

 

Link

Probing quantum solvation with infrared spectroscopy: Infrared activity induced in solid parahydrogen by N2 and Ar dopants, Chemical Physics Letters (2002)

We present the first high-resolution study of the infrared (IR) absorption spectra of solid parahydrogen...