vibrational structure calculations Latest Research Papers

Hardware efficient quantum algorithms for vibrational structure calculations

Chemical Science ◽

10.1039/d0sc01908a ◽

2020 ◽

Vol 11 (26) ◽

pp. 6842-6855

Author(s):

Pauline J. Ollitrault ◽

Alberto Baiardi ◽

Markus Reiher ◽

Ivano Tavernelli

Keyword(s):

Excited State ◽

Quantum Algorithms ◽

Vibrational Structure ◽

Quantum Devices ◽

Near Term ◽

Structure Calculations ◽

Vibrational Structure Calculations

We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians.

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Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00381 ◽

2019 ◽

Vol 15 (7) ◽

pp. 4187-4196 ◽

Cited By ~ 6

Author(s):

Benjamin Ziegler ◽

Guntram Rauhut

Keyword(s):

Small Molecules ◽

Vibrational Structure ◽

Normal Coordinates ◽

Structure Calculations ◽

Vibrational Structure Calculations

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The interaction of ethylene with free gold cluster cations: infrared photodissociation spectroscopy combined with electronic and vibrational structure calculations

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aaeafd ◽

2018 ◽

Vol 30 (50) ◽

pp. 504001 ◽

Cited By ~ 5

Author(s):

Sandra M Lang ◽

Thorsten M Bernhardt ◽

Joost M Bakker ◽

Bokwon Yoon ◽

Uzi Landman

Keyword(s):

Gold Cluster ◽

Vibrational Structure ◽

Free Gold ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

The Journal of Chemical Physics ◽

10.1063/1.5001569 ◽

2018 ◽

Vol 148 (2) ◽

pp. 024103 ◽

Cited By ~ 14

Author(s):

Niels Kristian Madsen ◽

Ian H. Godtliebsen ◽

Sergio A. Losilla ◽

Ove Christiansen

Keyword(s):

Large Scale ◽

Vibrational Structure ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Structure Calculations ◽

Vibrational Structure Calculations

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QUANTUM MONTE CARLO ALGORITHMS FOR DIAGRAMMATIC VIBRATIONAL STRUCTURE CALCULATIONS

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.rg04 ◽

2015 ◽

Author(s):

Matthew Hermes ◽

So Hirata

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Vibrational Structure ◽

Monte Carlo Algorithms ◽

Structure Calculations ◽

Vibrational Structure Calculations

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A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04131g ◽

2015 ◽

Vol 17 (43) ◽

pp. 29113-29123 ◽

Cited By ~ 8

Author(s):

Kiyoshi Yagi ◽

Pai-Chi Li ◽

Koichiro Shirota ◽

Toshihide Kobayashi ◽

Yuji Sugita

Keyword(s):

Molecular Dynamics ◽

Vibrational Structure ◽

New Method ◽

Vibrational Bands ◽

Structure Calculations ◽

Vibrational Structure Calculations

A new method is proposed, which combines molecular dynamics and vibrational structure calculations, to calculate the spectra of a sphingomyelin bilayer.

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Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02264e ◽

2014 ◽

Vol 16 (31) ◽

pp. 16426 ◽

Cited By ~ 10

Author(s):

Dominik Oschetzki ◽

Guntram Rauhut

Keyword(s):

Lithium Fluoride ◽

Vibrational Structure ◽

Anharmonic Frequencies ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp9035315 ◽

2009 ◽

Vol 113 (30) ◽

pp. 8712-8723 ◽

Cited By ~ 22

Author(s):

Manuel Sparta ◽

Ida-Marie Høyvik ◽

Daniele Toffoli ◽

Ove Christiansen

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Vibrational Structure ◽

Energy Surfaces ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations

The Journal of Chemical Physics ◽

10.1063/1.2790025 ◽

2007 ◽

Vol 127 (15) ◽

pp. 154315 ◽

Cited By ~ 14

Author(s):

Jacob Kongsted ◽

Ove Christiansen

Keyword(s):

Carbon Tetrachloride ◽

Thermal Effects ◽

Vibrational Structure ◽

Dipole Polarizability ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Electronic- and vibrational-structure calculations in models of the compressedSiO2glass system

Physical Review B ◽

10.1103/physrevb.39.1320 ◽

1989 ◽

Vol 39 (2) ◽

pp. 1320-1331 ◽

Cited By ~ 55

Author(s):

R. A. Murray ◽

W. Y. Ching

Keyword(s):

Vibrational Structure ◽

Structure Calculations ◽

Vibrational Structure Calculations

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vibrational structure calculations
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Hardware efficient quantum algorithms for vibrational structure calculations

Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules

The interaction of ethylene with free gold cluster cations: infrared photodissociation spectroscopy combined with electronic and vibrational structure calculations

Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

QUANTUM MONTE CARLO ALGORITHMS FOR DIAGRAMMATIC VIBRATIONAL STRUCTURE CALCULATIONS

A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer

Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations

Electronic- and vibrational-structure calculations in models of the compressedSiO2glass system

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vibrational structure calculationsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Hardware efficient quantum algorithms for vibrational structure calculations

Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules

The interaction of ethylene with free gold cluster cations: infrared photodissociation spectroscopy combined with electronic and vibrational structure calculations

Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

QUANTUM MONTE CARLO ALGORITHMS FOR DIAGRAMMATIC VIBRATIONAL STRUCTURE CALCULATIONS

A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer

Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations

Electronic- and vibrational-structure calculations in models of the compressedSiO2glass system

vibrational structure calculations
Recently Published Documents