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Journal Articles

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124114 (2024)
https://doi.org/10.1063/5.0190594
Published: March 2024
View article titled, The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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Journal Articles

Positivity preserving density matrix minimization at finite temperatures via square root

Jacob M. Leamer, William Dawson, Denys I. Bondar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074107 (2024)
https://doi.org/10.1063/5.0189864
Published: February 2024
View article titled, Positivity preserving density matrix minimization at finite temperatures via square root
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Includes: Supplementary data
Journal Articles

Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach

Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034104 (2024)
https://doi.org/10.1063/5.0188748
Published: January 2024
View article titled, Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach
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Journal Articles

Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction

John Strahan, Spencer C. Guo, Chatipat Lorpaiboon, Aaron R. Dinner, Jonathan Weare
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014110 (2023)
https://doi.org/10.1063/5.0151309
Published: July 2023
View article titled, Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
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Journal Articles

Complexity reduction in density functional theory: Locality in space and energy

William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164114 (2023)
https://doi.org/10.1063/5.0142652
Published: April 2023
View article titled, Complexity reduction in density functional theory: Locality in space and energy
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Includes: Supplementary data
Journal Articles

Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Xiao-Gang Wang, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 084107 (2023)
https://doi.org/10.1063/5.0139586
Published: February 2023
View article titled, Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions
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Includes: Supplementary data
Journal Articles

Bethe–Salpeter equation spectra for very large systems

Nadine C. Bradbury, Minh Nguyen, Justin R. Caram, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 031104 (2022)
https://doi.org/10.1063/5.0100213
Published: July 2022
View article titled, Bethe–Salpeter equation spectra for very large systems
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Journal Articles

Full-frequency dynamical Bethe–Salpeter equation without frequency and a study of double excitations

Sylvia J. Bintrim, Timothy C. Berkelbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044114 (2022)
https://doi.org/10.1063/5.0074434
Published: January 2022
View article titled, Full-frequency dynamical Bethe–Salpeter equation without frequency and a study of double excitations
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Journal Articles

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

Luna Zamok, Sonia Coriani, Stephan P. A. Sauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014102 (2022)
https://doi.org/10.1063/5.0071144
Published: January 2022
View article titled, A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies
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Includes: Supplementary data
Journal Articles

Accelerating molecular property calculations with semiempirical preconditioning

Zehao Zhou (周泽浩), Shane M. Parker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204111 (2021)
https://doi.org/10.1063/5.0071013
Published: November 2021
View article titled, Accelerating molecular property calculations with semiempirical preconditioning
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Includes: Supplementary data
Journal Articles

Improved walker population control for full configuration interaction quantum Monte Carlo

Mingrui Yang, Elke Pahl, Joachim Brand
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 174103 (2020)
https://doi.org/10.1063/5.0023088
Published: November 2020
View article titled, Improved walker population control for full configuration interaction quantum Monte Carlo
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Journal Articles

Self-consistent theory of lower bounds for eigenvalues

Eli Pollak, Rocco Martinazzo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244110 (2020)
https://doi.org/10.1063/5.0009436
Published: June 2020
View article titled, Self-consistent theory of lower bounds for eigenvalues
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Journal Articles

A variational calculation of vibrational levels of vinyl radical

Xiao-Gang Wang, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 204311 (2020)
https://doi.org/10.1063/5.0007225
Published: May 2020
View article titled, A variational calculation of vibrational levels of vinyl radical
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Includes: Supplementary data
Journal Articles

Calculating eigenvalues and eigenvectors of parameter-dependent Hamiltonians using an adaptative wave operator method

Arnaud Leclerc, Georges Jolicard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 204107 (2020)
https://doi.org/10.1063/5.0008947
Published: May 2020
View article titled, Calculating eigenvalues and eigenvectors of parameter-dependent Hamiltonians using an adaptative wave operator method
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Journal Articles

Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH( Σ − 3 )–He, O2( Σ g − 3 )–Ar, and O2( Σ g − 3 )–He

Xiao-Gang Wang, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 054101 (2019)
https://doi.org/10.1063/1.5110873
Published: August 2019
View article titled, Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH( Σ − 3 )–He, O<sub>2</sub>( Σ g − 3 )–Ar, and O<sub>2</sub>( Σ g − 3 )–He
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Includes: Supplementary data
Journal Articles

Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation

Emil J. Zak, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 204108 (2019)
https://doi.org/10.1063/1.5096169
Published: May 2019
View article titled, Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation
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Journal Articles

Toward breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions

Gustavo Avila, Edit Mátyus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 174107 (2019)
https://doi.org/10.1063/1.5090846
Published: May 2019
View article titled, Toward breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions
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Includes: Supplementary data
Journal Articles

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

Phillip S. Thomas, Tucker Carrington, Jr., Jay Agarwal, Henry F. Schaefer, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 064108 (2018)
https://doi.org/10.1063/1.5039147
Published: August 2018
View article titled, Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
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Includes: Supplementary data
Journal Articles

Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH

Gustavo Avila, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 064103 (2017)
https://doi.org/10.1063/1.4994920
Published: August 2017
View article titled, Reducing the cost of using collocation to compute vibrational energy levels: Results for CH<sub>2</sub>NH
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Journal Articles

An intertwined method for making low-rank, sum-of-product basis functions that makes it possible to compute vibrational spectra of molecules with more than 10 atoms

Phillip S. Thomas, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 204110 (2017)
https://doi.org/10.1063/1.4983695
Published: May 2017
View article titled, An intertwined method for making low-rank, sum-of-product basis functions that makes it possible to compute vibrational spectra of molecules with more than 10 atoms
Open the PDF for An intertwined method for making low-rank, sum-of-product basis functions that makes it possible to compute vibrational spectra of molecules with more than 10 atoms in another window
Includes: Supplementary data