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Journal Articles

No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes

Nadine C. Bradbury, Barry Y. Li, Tucker Allen, Justin R. Caram, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 141101 (2024)
https://doi.org/10.1063/5.0223783
Published: October 2024
View article titled, No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes
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Journal Articles

GW with hybrid functionals for large molecular systems

Tucker Allen, Minh Nguyen, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114116 (2024)
https://doi.org/10.1063/5.0219839
Published: September 2024
View article titled, GW with hybrid functionals for large molecular systems
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Journal Articles

Time-dependent density functional theory with the orthogonal projector augmented wave method

Minh Nguyen, Tim Duong, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144101 (2024)
https://doi.org/10.1063/5.0193343
Published: April 2024
View article titled, Time-dependent density functional theory with the orthogonal projector augmented wave method
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Journal Articles

Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems

Nadine C. Bradbury, Tucker Allen, Minh Nguyen, Khaled Z. Ibrahim, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154104 (2023)
https://doi.org/10.1063/5.0146555
Published: April 2023
View article titled, Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems
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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

Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates

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Arundhati P. Deshmukh, Niklas Geue, Nadine C. Bradbury, Timothy L. Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen M. Sletten, Daniel Neuhauser, Justin R. Caram
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 3, 021401 (2022)
https://doi.org/10.1063/5.0094451
Published: June 2022
View article titled, Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates
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Includes: Supplementary data
Journal Articles

Tempering stochastic density functional theory

Minh Nguyen, Wenfei Li, Yangtao Li, Eran Rabani, Roi Baer, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204105 (2021)
https://doi.org/10.1063/5.0063266
Published: November 2021
View article titled, Tempering stochastic density functional theory
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Includes: Supplementary data
Journal Articles

Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction

Ming Chen, Roi Baer, Daniel Neuhauser, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 204108 (2021)
https://doi.org/10.1063/5.0044163
Published: May 2021
View article titled, Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction
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Includes: Supplementary data
Journal Articles

Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory

Wenjie Dou, Ming Chen, Tyler Y. Takeshita, Roi Baer, Daniel Neuhauser, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 074113 (2020)
https://doi.org/10.1063/5.0015177
Published: August 2020
View article titled, Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory
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Journal Articles

Efficient Langevin dynamics for “noisy” forces

Eitam Arnon, Eran Rabani, Daniel Neuhauser, Roi Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 161103 (2020)
https://doi.org/10.1063/5.0004954
Published: April 2020
View article titled, Efficient Langevin dynamics for “noisy” forces
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Includes: Supplementary data
Journal Articles

Stochastic embedding DFT: Theory and application to p-nitroaniline in water

Wenfei Li, Ming Chen, Eran Rabani, Roi Baer, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 174115 (2019)
https://doi.org/10.1063/1.5110226
Published: November 2019
View article titled, Stochastic embedding DFT: Theory and application to <em>p</em>-nitroaniline in water
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Journal Articles

Energy window stochastic density functional theory

Ming Chen, Roi Baer, Daniel Neuhauser, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 114116 (2019)
https://doi.org/10.1063/1.5114984
Published: September 2019
View article titled, Energy window stochastic density functional theory
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Includes: Supplementary data
Journal Articles

Stochastic resolution of identity second-order Matsubara Green’s function theory

Tyler Y. Takeshita, Wenjie Dou, Daniel G. A. Smith, Wibe A. de Jong, Roi Baer, Daniel Neuhauser, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 044114 (2019)
https://doi.org/10.1063/1.5108840
Published: July 2019
View article titled, Stochastic resolution of identity second-order Matsubara Green’s function theory
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Journal Articles

Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets

Vojtěch Vlček, Roi Baer, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 184118 (2019)
https://doi.org/10.1063/1.5093707
Published: May 2019
View article titled, Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets
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Journal Articles

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials

Editor’s Pick
Ming Chen, Roi Baer, Daniel Neuhauser, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 034106 (2019)
https://doi.org/10.1063/1.5064472
Published: January 2019
View article titled, Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials
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Includes: Supplementary data
Journal Articles

Simple eigenvalue-self-consistent Δ ¯ G W

Vojtěch Vlček, Roi Baer, Eran Rabani, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 174107 (2018)
https://doi.org/10.1063/1.5042785
Published: November 2018
View article titled, Simple eigenvalue-self-consistent Δ ¯ G W
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Journal Articles

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

Eitam Arnon, Eran Rabani, Daniel Neuhauser, Roi Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 224111 (2017)
https://doi.org/10.1063/1.4984931
Published: June 2017
View article titled, Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory
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Journal Articles

Sublinear scaling for time-dependent stochastic density functional theory

Yi Gao, Daniel Neuhauser, Roi Baer, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 034106 (2015)
https://doi.org/10.1063/1.4905568
Published: January 2015
View article titled, Sublinear scaling for time-dependent stochastic density functional theory
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Journal Articles

Communication: Embedded fragment stochastic density functional theory

Daniel Neuhauser, Roi Baer, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 041102 (2014)
https://doi.org/10.1063/1.4890651
Published: July 2014
View article titled, Communication: Embedded fragment stochastic density functional theory
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Journal Articles

Communication: Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region

Yi Gao, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 181105 (2013)
https://doi.org/10.1063/1.4804544
Published: May 2013
View article titled, Communication: Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region
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