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Journal Articles

Ground state property calculations of LiH_n complexes using IBM Qiskit’s quantum simulator

Benjamin Avramidis, Hari P. Paudel, Dominic Alfonso, Yuhua Duan, Kenneth D. Jordan

AIP Advances 14, 035047 (2024)

https://doi.org/10.1063/5.0188249

Published: March 2024

View articletitled, Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator

Includes: Supplementary data

Journal Articles

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, Hyeondeok Shin, Anouar Benali, Kenneth D. Jordan

J. Chem. Phys. 156, 144702 (2022)

https://doi.org/10.1063/5.0085982

Published: April 2022

View articletitled, The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Includes: Supplementary data

Journal Articles

Frontiers of stochastic electronic structure calculations

Miguel A. Morales-Silva, Kenneth D. Jordan, Luke Shulenburger, Lucas K. Wagner

J. Chem. Phys. 154, 170401 (2021)

https://doi.org/10.1063/5.0053674

Published: May 2021

View articletitled, Frontiers of stochastic electronic structure calculations

Journal Articles

The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions

Shiv Upadhyay, Amanda Dumi, James Shee, Kenneth D. Jordan

J. Chem. Phys. 153, 224118 (2020)

https://doi.org/10.1063/5.0030942

Published: December 2020

View articletitled, The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions

Includes: Supplementary data

Journal Articles

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

Anouar Benali, Kevin Gasperich, Kenneth D. Jordan, Thomas Applencourt, Ye Luo, M. Chandler Bennett, Jaron T. Krogel, Luke Shulenburger, Paul R. C. Kent, Pierre-François Loos, Anthony Scemama, Michel Caffarel

J. Chem. Phys. 153, 184111 (2020)

https://doi.org/10.1063/5.0021036

Published: November 2020

View articletitled, Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

Includes: Supplementary data

Journal Articles

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

J. Chem. Phys. 152, 174105 (2020)

https://doi.org/10.1063/5.0004860

Published: May 2020

View articletitled, QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Journal Articles

Theoretical approaches for treating non-valence correlation-bound anions

Vamsee K. Voora, Arailym Kairalapova, Thomas Sommerfeld, Kenneth D. Jordan

J. Chem. Phys. 147, 214114 (2017)

https://doi.org/10.1063/1.4991497

Published: December 2017

View articletitled, Theoretical approaches for treating non-valence correlation-bound anions

Journal Articles

Preface: Special Topic: From Quantum Mechanics to Force Fields

Jean-Philip Piquemal, Kenneth D. Jordan

J. Chem. Phys. 147, 161401 (2017)

https://doi.org/10.1063/1.5008887

Published: October 2017

View articletitled, Preface: Special Topic: From Quantum Mechanics to Force Fields

Journal Articles

H₄: A model system for assessing the performance of diffusion Monte Carlo calculations using a single Slater determinant trial function

Kevin Gasperich, Michael Deible, Kenneth D. Jordan

J. Chem. Phys. 147, 074106 (2017)

https://doi.org/10.1063/1.4986216

Published: August 2017

View articletitled, H4: A model system for assessing the performance of diffusion Monte Carlo calculations using a single Slater determinant trial function

Journal Articles

Implementation of analytical gradients and of a mixed real and momentum space DVR method for excess electron systems described by a self-consistent polarization model

Tae Hoon Choi, Tijo Vazhappilly, Kenneth D. Jordan

J. Chem. Phys. 147, 161717 (2017)

https://doi.org/10.1063/1.4990396

Published: July 2017

View articletitled, Implementation of analytical gradients and of a mixed real and momentum space DVR method for excess electron systems described by a self-consistent polarization model

Journal Articles

Characterization of the primary hydration shell of the hydroxide ion with H₂ tagging vibrational spectroscopy of the OH⁻ ⋅ (H₂O)_n=2,3 and OD⁻ ⋅ (D₂O)_n=2,3 clusters

Olga Gorlova, Joseph W. DePalma, Conrad T. Wolke, Antonio Brathwaite, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Anne B. McCoy, Mark A. Johnson

J. Chem. Phys. 145, 134304 (2016)

https://doi.org/10.1063/1.4962912

Published: October 2016

View articletitled, Characterization of the primary hydration shell of the hydroxide ion with H2 tagging vibrational spectroscopy of the OH− ⋅ (H2O)n=2,3 and OD− ⋅ (D2O)n=2,3 clusters

Includes: Supplementary data

Journal Articles

Erratum: “Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the ²Π shape resonance” [J. Chem. Phys. 144 , 104303 (2016)]

Michael F. Falcetta, Mark C. Fair, Emily M. Tharnish, Lorna M. Williams, Nathan J. Hayes, Kenneth D. Jordan

J. Chem. Phys. 144, 239901 (2016)

https://doi.org/10.1063/1.4954510

Published: June 2016

View articletitled, Erratum: “Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the 2Π shape resonance” [J. Chem. Phys. 144 , 104303 (2016)]

Journal Articles

Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the ²Π shape resonance

Michael F. Falcetta, Mark C. Fair, Emily M. Tharnish, Lorna M. Williams, Nathan J. Hayes, Kenneth D. Jordan

J. Chem. Phys. 144, 104303 (2016)

https://doi.org/10.1063/1.4943132

Published: March 2016

View articletitled, Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the 2Π shape resonance

Includes: Supplementary data

Journal Articles

Dispersion dipoles for coupled Drude oscillators

Tuguldur T. Odbadrakh, Kenneth D. Jordan

J. Chem. Phys. 144, 034111 (2016)

https://doi.org/10.1063/1.4940217

Published: January 2016

View articletitled, Dispersion dipoles for coupled Drude oscillators

Journal Articles

Water network-mediated, electron-induced proton transfer in [C₅H₅N ⋅ (H₂O)_n]⁻ clusters

Andrew F. DeBlase, Conrad T. Wolke, Gary H. Weddle, Kaye A. Archer, Kenneth D. Jordan, John T. Kelly, Gregory S. Tschumper, Nathan I. Hammer, Mark A. Johnson

J. Chem. Phys. 143, 144305 (2015)

https://doi.org/10.1063/1.4931928

Published: October 2015

View articletitled, Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n]− clusters

Includes: Supplementary data

Journal Articles

Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

Michael J. Deible, Melody Kessler, Kevin E. Gasperich, Kenneth D. Jordan

J. Chem. Phys. 143, 084116 (2015)

https://doi.org/10.1063/1.4929351

Published: August 2015

View articletitled, Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

Journal Articles

Origin of the diffuse vibrational signature of a cyclic intramolecular proton bond: Anharmonic analysis of protonated 1,8-disubstituted naphthalene ions

Andrew F. DeBlase, Steven Bloom, Thomas Lectka, Kenneth D. Jordan, Anne B. McCoy, Mark A. Johnson

J. Chem. Phys. 139, 024301 (2013)

https://doi.org/10.1063/1.4810878

Published: July 2013

View articletitled, Origin of the diffuse vibrational signature of a cyclic intramolecular proton bond: Anharmonic analysis of protonated 1,8-disubstituted naphthalene ions

Includes: Supplementary data

Journal Articles

Determination of conformational preferences in biomolecule mimics with localized orbital coupled cluster methods

Daniel P. Schofield, Kenneth D. Jordan

AIP Conf. Proc. 1504, 957–960 (2012)

https://doi.org/10.1063/1.4771855

Published: December 2012

View articletitled, Determination of conformational preferences in biomolecule mimics with localized orbital coupled cluster methods

Journal Articles

Coadsorption properties of CO₂ and H₂O on TiO₂ rutile (110): A dispersion-corrected DFT study

Dan C. Sorescu, Junseok Lee, Wissam A. Al-Saidi, Kenneth D. Jordan

J. Chem. Phys. 137, 074704 (2012)

https://doi.org/10.1063/1.4739088

Published: August 2012

View articletitled, Coadsorption properties of CO2 and H2O on TiO2 rutile (110): A dispersion-corrected DFT study

Includes: Supplementary data

Journal Articles

Structural characterization of electron-induced proton transfer in the formic acid dimer anion, (HCOOH)₂⁻, with vibrational and photoelectron spectroscopies

Helen K. Gerardi, Andrew F. DeBlase, Christopher M. Leavitt, Xiaoge Su, Kenneth D. Jordan, Anne B. McCoy, Mark A. Johnson

J. Chem. Phys. 136, 134318 (2012)

https://doi.org/10.1063/1.3693271

Published: April 2012

View articletitled, Structural characterization of electron-induced proton transfer in the formic acid dimer anion, (HCOOH)2−, with vibrational and photoelectron spectroscopies

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Ground state property calculations of LiH_n complexes using IBM Qiskit’s quantum simulator

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Frontiers of stochastic electronic structure calculations

The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Theoretical approaches for treating non-valence correlation-bound anions

Preface: Special Topic: From Quantum Mechanics to Force Fields

H₄: A model system for assessing the performance of diffusion Monte Carlo calculations using a single Slater determinant trial function

Implementation of analytical gradients and of a mixed real and momentum space DVR method for excess electron systems described by a self-consistent polarization model

Characterization of the primary hydration shell of the hydroxide ion with H₂ tagging vibrational spectroscopy of the OH⁻ ⋅ (H₂O)_n=2,3 and OD⁻ ⋅ (D₂O)_n=2,3 clusters

Erratum: “Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the ²Π shape resonance” [J. Chem. Phys. 144 , 104303 (2016)]

Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the ²Π shape resonance

Dispersion dipoles for coupled Drude oscillators

Water network-mediated, electron-induced proton transfer in [C₅H₅N ⋅ (H₂O)_n]⁻ clusters

Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

Origin of the diffuse vibrational signature of a cyclic intramolecular proton bond: Anharmonic analysis of protonated 1,8-disubstituted naphthalene ions

Determination of conformational preferences in biomolecule mimics with localized orbital coupled cluster methods

Coadsorption properties of CO₂ and H₂O on TiO₂ rutile (110): A dispersion-corrected DFT study

Structural characterization of electron-induced proton transfer in the formic acid dimer anion, (HCOOH)₂⁻, with vibrational and photoelectron spectroscopies

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