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Journal Articles

REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters

Subodh S. Khire, Takahito Nakajima, Shridhar R. Gadre

J. Chem. Phys. 159, 184109 (2023)

https://doi.org/10.1063/5.0174726

Published: November 2023

View article titled, REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters

Includes: Supplementary data

Journal Articles

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Kevin Carter-Fenk, James Shee, Martin Head-Gordon

J. Chem. Phys. 159, 171104 (2023)

https://doi.org/10.1063/5.0174923

Published: November 2023

View article titled, Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Includes: Supplementary data

Journal Articles

Theoretical study of the saturation and nature of the hydrogen bonds to gold

Qinqin Yuan, Wanwan Feng, Longjiu Cheng

J. Chem. Phys. 159, 174304 (2023)

https://doi.org/10.1063/5.0171292

Published: November 2023

View article titled, Theoretical study of the saturation and nature of the hydrogen bonds to gold

Includes: Supplementary data

Journal Articles

Toward an extreme-scale electronic structure system

Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, Fazeleh Kazemian, Fiona Chuo Yan Yu, Christopher Seidl, Zoe Seeger, Melisa Alkan, David Poole, Bryce M. Westheimer, Mehaboob Basha, Marco De La Pierre, Alistair Rendell, Ekaterina I. Izgorodina, Mark S. Gordon, Giuseppe M. J. Barca

J. Chem. Phys. 159, 044112 (2023)

https://doi.org/10.1063/5.0156399

Published: July 2023

View article titled, Toward an extreme-scale electronic structure system

Journal Articles

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Kevin Carter-Fenk, Martin Head-Gordon

J. Chem. Phys. 158, 234108 (2023)

https://doi.org/10.1063/5.0150033

Published: June 2023

View article titled, Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Includes: Supplementary data

Journal Articles

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion

Carlos H. Borca, Zachary L. Glick, Derek P. Metcalf, Lori A. Burns, C. David Sherrill

J. Chem. Phys. 158, 234102 (2023)

https://doi.org/10.1063/5.0159410

Published: June 2023

View article titled, Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion

Includes: Supplementary data

Journal Articles

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon

J. Chem. Phys. 158, 164115 (2023)

https://doi.org/10.1063/5.0143424

Published: April 2023

View article titled, Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Journal Articles

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Neudecker, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon

J. Chem. Phys. 158, 164116 (2023)

https://doi.org/10.1063/5.0145130

Published: April 2023

View article titled, An <em>in-silico</em> NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Includes: Supplementary data

Journal Articles

Multi-level parallelization of quantum-chemical calculations

Dmitri G. Fedorov, Buu Q. Pham

J. Chem. Phys. 158, 164106 (2023)

https://doi.org/10.1063/5.0144917

Published: April 2023

View article titled, Multi-level parallelization of quantum-chemical calculations

Journal Articles

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš

J. Chem. Phys. 158, 144119 (2023)

https://doi.org/10.1063/5.0142348

Published: April 2023

View article titled, Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Includes: Supplementary data

Journal Articles

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Andreas Erbs Hillers-Bendtsen, Dmytro Bykov, Ashleigh Barnes, Dmitry Liakh, Hector H. Corzo, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen

J. Chem. Phys. 158, 144111 (2023)

https://doi.org/10.1063/5.0142780

Published: April 2023

View article titled, Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Journal Articles

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Nicolai M. Høyer, Kurt V. Mikkelsen, Stephan P. A. Sauer

J. Chem. Phys. 158, 124118 (2023)

https://doi.org/10.1063/5.0140117

Published: March 2023

View article titled, Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Journal Articles

Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine

Yi Xie, Zachary L. Glick, C. David Sherrill

J. Chem. Phys. 158, 094110 (2023)

https://doi.org/10.1063/5.0143712

Published: March 2023

View article titled, Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine

Includes: Supplementary data

Journal Articles

Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

J. Chem. Phys. 158, 064105 (2023)

https://doi.org/10.1063/5.0134764

Published: February 2023

View article titled, Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Includes: Supplementary data

Journal Articles

Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

Benkun Hong (洪本坤), Tao Fang (方涛), Wei Li (李伟), Shuhua Li (黎书华)

J. Chem. Phys. 158, 044117 (2023)

https://doi.org/10.1063/5.0137072

Published: January 2023

View article titled, Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

Includes: Supplementary data

Journal Articles

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Dmitri G. Fedorov

J. Chem. Phys. 157, 231001 (2022)

https://doi.org/10.1063/5.0131256

Published: December 2022

View article titled, Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Journal Articles

Gas phase C 6 H 6 − anion: Electronic stabilization by opening of the benzene ring

Andriy Pysanenko, Ivo S. Vinklárek, Juraj Fedor, Michal Fárník, Stefan Bergmeister, Vojtech Kostal, Tatiana Nemirovich, Pavel Jungwirth

J. Chem. Phys. 157, 224306 (2022)

https://doi.org/10.1063/5.0130998

Published: December 2022

View article titled, Gas phase C 6 H 6 − anion: Electronic stabilization by opening of the benzene ring

Includes: Supplementary data

Journal Articles

Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding

Robert S. Treß, Jing Liu, Christof Hättig, Sebastian Höfener

J. Chem. Phys. 157, 204101 (2022)

https://doi.org/10.1063/5.0100393

Published: November 2022

View article titled, Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding

Includes: Supplementary data

Journal Articles

A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark

Kshitijkumar Surjuse, Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta

J. Chem. Phys. 157, 204106 (2022)

https://doi.org/10.1063/5.0125868

Published: November 2022

View article titled, A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark

Includes: Supplementary data

Journal Articles

Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

Tamar Goldzak, Xiao Wang, Hong-Zhou Ye, Timothy C. Berkelbach

J. Chem. Phys. 157, 174112 (2022)

https://doi.org/10.1063/5.0119633

Published: November 2022

View article titled, Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

NARROW

Topics

REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Theoretical study of the saturation and nature of the hydrogen bonds to gold

Toward an extreme-scale electronic structure system

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Multi-level parallelization of quantum-chemical calculations

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine

Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Gas phase C 6 H 6 − anion: Electronic stabilization by opening of the benzene ring

Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding

A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark

Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

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