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Journal Articles

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets

Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen, Simen Kvaal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044105 (2024)
https://doi.org/10.1063/5.0213576
Published: July 2024
View article titled, Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
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Journal Articles

Multi-armed bandit algorithm for sequential experiments of molecular properties with dynamic feature selection

Md. Menhazul Abedin, Koji Tabata, Yoshihiro Matsumura, Tamiki Komatsuzaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014115 (2024)
https://doi.org/10.1063/5.0206042
Published: July 2024
View article titled, Multi-armed bandit algorithm for sequential experiments of molecular properties with dynamic feature selection
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Journal Articles

Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators

Davide Castaldo, Marta Rosa, Stefano Corni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014105 (2024)
https://doi.org/10.1063/5.0204618
Published: July 2024
View article titled, Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators
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Journal Articles

Maximization of linear independence of basis function products

Georgii N. Sizov, Vincent Lazeran, Llorenç Balada Gaggioli, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234106 (2024)
https://doi.org/10.1063/5.0210971
Published: June 2024
View article titled, Maximization of linear independence of basis function products
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Journal Articles

Optimal photoelectron circular dichroism of a model chiral system

Guido F. von Rudorff, Anton N. Artemyev, Boris M. Lagutin, Philipp V. Demekhin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214301 (2024)
https://doi.org/10.1063/5.0209161
Published: June 2024
View article titled, Optimal photoelectron circular dichroism of a model chiral system
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Journal Articles

High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

Hideaki Takahashi, Samuel Rudge, Christoph Kaspar, Michael Thoss, Raffaele Borrelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204105 (2024)
https://doi.org/10.1063/5.0209348
Published: May 2024
View article titled, High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches
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Journal Articles

Encoding prior knowledge in ensemble refinement

Jürgen Köfinger, Gerhard Hummer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114111 (2024)
https://doi.org/10.1063/5.0189901
Published: March 2024
View article titled, Encoding prior knowledge in ensemble refinement
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Journal Articles

Shaping the laser control landscape of a hydrogen transfer reaction by vibrational strong coupling. A direct optimal control approach

A. R. Ramos Ramos, E. W. Fischer, P. Saalfrank, O. Kühn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074101 (2024)
https://doi.org/10.1063/5.0193502
Published: February 2024
View article titled, Shaping the laser control landscape of a hydrogen transfer reaction by vibrational strong coupling. A direct optimal control approach
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Includes: Supplementary data
Journal Articles

COMPASS: Double-ended saddle point search as a constrained optimization problem

Martin Sommer-Jörgensen, Stefan Goedecker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064110 (2024)
https://doi.org/10.1063/5.0186903
Published: February 2024
View article titled, COMPASS: Double-ended saddle point search as a constrained optimization problem
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Includes: Supplementary data
Journal Articles

Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials

Andrij Vasylenko, Benjamin M. Asher, Christopher M. Collins, Michael W. Gaultois, George R. Darling, Matthew S. Dyer, Matthew J. Rosseinsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054110 (2024)
https://doi.org/10.1063/5.0180818
Published: February 2024
View article titled, Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials
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Includes: Supplementary data
Journal Articles

Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning

Benedikt Hartl, Marek Mihalkovič, Ladislav Šamaj, Martial Mazars, Emmanuel Trizac, Gerhard Kahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204112 (2023)
https://doi.org/10.1063/5.0166822
Published: November 2023
View article titled, Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning
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Includes: Supplementary data
Journal Articles

An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization

Ulises A. Vergara-Beltran, Juan I. Rodríguez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124102 (2023)
https://doi.org/10.1063/5.0163900
Published: September 2023
View article titled, An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization
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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

Programmable phase behavior in fluids with designable interactions

Editor’s Pick
Fan Chen, William M. Jacobs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214118 (2023)
https://doi.org/10.1063/5.0147211
Published: June 2023
View article titled, Programmable phase behavior in fluids with designable interactions
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Journal Articles

Effective local potentials for density and density-matrix functional approximations with non-negative screening density

Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos, Nektarios N. Lathiotakis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184105 (2023)
https://doi.org/10.1063/5.0143757
Published: May 2023
View article titled, Effective local potentials for density and density-matrix functional approximations with non-negative screening density
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Journal Articles

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Sheng Chen, Kai Wu, Wei Hu, Jinlong Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134106 (2023)
https://doi.org/10.1063/5.0140101
Published: April 2023
View article titled, Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory
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Includes: Supplementary data
Journal Articles

Atomistic global optimization X: A Python package for optimization of atomistic structures

Mads-Peter V. Christiansen, Nikolaj Rønne, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054701 (2022)
https://doi.org/10.1063/5.0094165
Published: August 2022
View article titled, Atomistic global optimization X: A Python package for optimization of atomistic structures
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Journal Articles

Multidimensional minimum-work control of a 2D Ising model

Miranda D. Louwerse, David A. Sivak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 194108 (2022)
https://doi.org/10.1063/5.0086079
Published: May 2022
View article titled, Multidimensional minimum-work control of a 2D Ising model
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Journal Articles

Multi-center decomposition of molecular densities: A mathematical perspective

Robert Benda, Eric Cancès, Virginie Ehrlacher, Benjamin Stamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164107 (2022)
https://doi.org/10.1063/5.0076630
Published: April 2022
View article titled, Multi-center decomposition of molecular densities: A mathematical perspective
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Includes: Supplementary data