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Journal Articles

A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves

Dibyajyoti Chakravarti, Sangita Sen, Debashis Mukherjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134102 (2023)
https://doi.org/10.1063/5.0168941
Published: October 2023
View article titled, A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves
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Includes: Supplementary data
Journal Articles

Density functional applications of jellium with a local gap model correlation energy functional

Subrata Jana, Lucian A. Constantin, Prasanjit Samal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114109 (2023)
https://doi.org/10.1063/5.0160961
Published: September 2023
View article titled, Density functional applications of jellium with a local gap model correlation energy functional
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Includes: Supplementary data
Journal Articles

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing Cheng, Toon Verstraelen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094111 (2023)
https://doi.org/10.1063/5.0163842
Published: September 2023
View article titled, The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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Includes: Supplementary data
Journal Articles

Exchange correlation potentials from full configuration interaction in a Slater orbital basis

Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo, Vikram Gavini, Paul M. Zimmerman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054106 (2023)
https://doi.org/10.1063/5.0157942
Published: August 2023
View article titled, Exchange correlation potentials from full configuration interaction in a Slater orbital basis
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Includes: Supplementary data
Journal Articles

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grüneis, Georg Kresse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044109 (2023)
https://doi.org/10.1063/5.0156657
Published: July 2023
View article titled, Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
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Journal Articles

From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments

Jean-Paul Malrieu, Jean-Louis Heully
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034110 (2023)
https://doi.org/10.1063/5.0153416
Published: July 2023
View article titled, From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments
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Journal Articles

xTC: An efficient treatment of three-body interactions in transcorrelated methods

Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014113 (2023)
https://doi.org/10.1063/5.0154445
Published: July 2023
View article titled, xTC: An efficient treatment of three-body interactions in transcorrelated methods
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Includes: Supplementary data
Journal Articles

Development of a compact Ansatz via operator commutativity screening: Digital quantum simulation of molecular systems

Dibyendu Mondal, Dipanjali Halder, Sonaldeep Halder, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014105 (2023)
https://doi.org/10.1063/5.0153182
Published: July 2023
View article titled, Development of a compact <em>Ansatz</em> via operator commutativity screening: Digital quantum simulation of molecular systems
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Journal Articles

Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne

Ignacio Ema López, Guillermo Ramírez Moreno, Rafael López Fernández, José Manuel García de la Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244112 (2023)
https://doi.org/10.1063/5.0150615
Published: June 2023
View article titled, Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne
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Includes: Supplementary data
Journal Articles

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

Kevin Carter-Fenk, Martin Head-Gordon
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms

Martí Gimferrer, Pedro Salvador
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234105 (2023)
https://doi.org/10.1063/5.0142778
Published: June 2023
View article titled, Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms
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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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo

B. G. A. Brito, G.-Q. Hai, L. Cândido
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224305 (2023)
https://doi.org/10.1063/5.0156315
Published: June 2023
View article titled, Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo
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Journal Articles

Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations

Maria Hellgren, Lucas Baguet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184107 (2023)
https://doi.org/10.1063/5.0146423
Published: May 2023
View article titled, Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154110 (2023)
https://doi.org/10.1063/5.0143793
Published: April 2023
View article titled, Local <em>N</em>-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals
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Includes: Supplementary data
Journal Articles

Higher-order Rayleigh-quotient gradient effect on electron correlations

Yanoar Pribadi Sarwono, Rui-Qin Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134102 (2023)
https://doi.org/10.1063/5.0143654
Published: April 2023
View article titled, Higher-order Rayleigh-quotient gradient effect on electron correlations
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Journal Articles

Toward an efficient implementation of internally contracted coupled-cluster methods

Joshua A. Black, Alexander Waigum, Robert G. Adam, K. R. Shamasundar, Andreas Köhn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134801 (2023)
https://doi.org/10.1063/5.0143214
Published: April 2023
View article titled, Toward an efficient implementation of internally contracted coupled-cluster methods
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Includes: Supplementary data
Journal Articles

Multicomponent wavefunction-in-DFT embedding for positronium molecules

Félix Moncada, Andrés Reyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134101 (2023)
https://doi.org/10.1063/5.0139813
Published: April 2023
View article titled, Multicomponent wavefunction-in-DFT embedding for positronium molecules
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Includes: Supplementary data