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Journal Articles

A spectrum adaptive kernel polynomial method

Tyler Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114101 (2023)
https://doi.org/10.1063/5.0166678
Published: September 2023
View article titled, A spectrum adaptive kernel polynomial method
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Journal Articles

ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys

Yu-Xin Guo, Yong-Bin Zhuang, Jueli Shi, Jun Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094801 (2023)
https://doi.org/10.1063/5.0166858
Published: September 2023
View article titled, ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys
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Journal Articles

Generating candidates in global optimization algorithms using complementary energy landscapes

Andreas Møller Slavensky, Mads-Peter V. Christiansen, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024123 (2023)
https://doi.org/10.1063/5.0156218
Published: July 2023
View article titled, Generating candidates in global optimization algorithms using complementary energy landscapes
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Journal Articles

Testing Lennard-Jones clusters for optimality

Michael K.-H. Kiessling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014301 (2023)
https://doi.org/10.1063/5.0158931
Published: July 2023
View article titled, Testing Lennard-Jones clusters for optimality
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Journal Articles

TREXIO: A file format and library for quantum chemistry

Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Michał Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohulák, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo López Ríos, Ali Alavi, Anthony Scemama
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174801 (2023)
https://doi.org/10.1063/5.0148161
Published: May 2023
View article titled, TREXIO: A file format and library for quantum chemistry
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Includes: Supplementary data
Journal Articles

On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory

Zachary W. Windom, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134107 (2023)
https://doi.org/10.1063/5.0139295
Published: April 2023
View article titled, On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory
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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

A new potential energy surface and rovibrational spectra of the CO–CO2 complex: Dependence on the antisymmetric stretching vibration of CO2

Yang Peng, Fangfang Zhu, Hua Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084310 (2022)
https://doi.org/10.1063/5.0100613
Published: August 2022
View article titled, A new potential energy surface and rovibrational spectra of the CO–CO<sub>2</sub> complex: Dependence on the antisymmetric stretching vibration of CO<sub>2</sub>
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Includes: Supplementary data
Journal Articles

Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields

Simon Blaschke, Stella Stopkowicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044115 (2022)
https://doi.org/10.1063/5.0076588
Published: January 2022
View article titled, Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
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Includes: Supplementary data
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

Gaussian process models of potential energy surfaces with boundary optimization

Jack Broad, Simon Preston, Richard J. Wheatley, Richard S. Graham
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144106 (2021)
https://doi.org/10.1063/5.0063534
Published: October 2021
View article titled, Gaussian process models of potential energy surfaces with boundary optimization
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Includes: Supplementary data
Journal Articles

Nearly reducible finite Markov chains: Theory and algorithms

Daniel J. Sharpe, David J. Wales
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 140901 (2021)
https://doi.org/10.1063/5.0060978
Published: October 2021
View article titled, Nearly reducible finite Markov chains: Theory and algorithms
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Journal Articles

Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model

Ariel Gale, Eugen Hruska, Fang Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244103 (2021)
https://doi.org/10.1063/5.0056480
Published: June 2021
View article titled, Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model
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Includes: Supplementary data
Journal Articles

Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O

Xiao-Gang Wang, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124112 (2021)
https://doi.org/10.1063/5.0044010
Published: March 2021
View article titled, Using nondirect product Wigner <em>D</em> basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH<sub>4</sub>–H<sub>2</sub>O
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Journal Articles

Microsecond dynamics in proteins by two-dimensional ESR. II. Addressing computational challenges

Pranav Gupta, Kevin Chaudhari, Jack H. Freed
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084115 (2021)
https://doi.org/10.1063/5.0042441
Published: February 2021
View article titled, Microsecond dynamics in proteins by two-dimensional ESR. II. Addressing computational challenges
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Includes: Supplementary data
Journal Articles

Optimal dimensionality reduction of Markov chains using graph transformation

Deepti Kannan, Daniel J. Sharpe, Thomas D. Swinburne, David J. Wales
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 244108 (2020)
https://doi.org/10.1063/5.0025174
Published: December 2020
View article titled, Optimal dimensionality reduction of Markov chains using graph transformation
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Includes: Supplementary data
Journal Articles

Group-based evaluation of temperature and pressure for molecular dynamics simulation with a large time step

Jaewoon Jung, Yuji Sugita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 234115 (2020)
https://doi.org/10.1063/5.0027873
Published: December 2020
View article titled, Group-based evaluation of temperature and pressure for molecular dynamics simulation with a large time step
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Journal Articles

Generation of spin-adapted and spin-complete substitution operators for (high spin) open-shell coupled cluster of arbitrary order

Nils Herrmann, Michael Hanrath
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164114 (2020)
https://doi.org/10.1063/5.0026762
Published: October 2020
View article titled, Generation of spin-adapted and spin-complete substitution operators for (high spin) open-shell coupled cluster of arbitrary order
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Journal Articles

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm

Giordano Mancini, Marco Fusè, Federico Lazzari, Balasubramanian Chandramouli, Vincenzo Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 124110 (2020)
https://doi.org/10.1063/5.0018314
Published: September 2020
View article titled, Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
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Includes: Supplementary data
Journal Articles

Pressure control using stochastic cell rescaling

Mattia Bernetti, Giovanni Bussi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114107 (2020)
https://doi.org/10.1063/5.0020514
Published: September 2020
View article titled, Pressure control using stochastic cell rescaling
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Includes: Supplementary data