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Journal Articles

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

Bo Peng, Himadri Pathak, Ajay Panyala, Fernando D. Vila, John J. Rehr, Karol Kowalski

J. Chem. Phys. 161, 204102 (2024)

https://doi.org/10.1063/5.0233339

Published: November 2024

View article titled, Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

Journal Articles

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik

J. Chem. Phys. 160, 114103 (2024)

https://doi.org/10.1063/5.0192465

Published: March 2024

View article titled, Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

Journal Articles

Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling

J. A. Nöthling, Tomáš Mančal, T. P. J. Krüger

J. Chem. Phys. 157, 095103 (2022)

https://doi.org/10.1063/5.0100977

Published: September 2022

View article titled, Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling

Includes: Supplementary data

Journal Articles

Transport properties of n-ethylene glycol aqueous solutions with focus on triethylene glycol–water

C. I. A. V. Santos, M. C. F. Barros, A. C. F. Ribeiro, M. M. Bou-Ali, A. Mialdun, V. Shevtsova

J. Chem. Phys. 156, 214501 (2022)

https://doi.org/10.1063/5.0091902

Published: June 2022

View article titled, Transport properties of <em>n</em>-ethylene glycol aqueous solutions with focus on triethylene glycol–water

Journal Articles

Δ NO and the complexities of electron correlation in simple hydrogen clusters

Ismael A. Elayan, Rishabh Gupta, Joshua W. Hollett

J. Chem. Phys. 156, 094102 (2022)

https://doi.org/10.1063/5.0073227

Published: March 2022

View article titled, Δ NO and the complexities of electron correlation in simple hydrogen clusters

Journal Articles

Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles

So Hirata

J. Chem. Phys. 155, 094106 (2021)

https://doi.org/10.1063/5.0061384

Published: September 2021

View article titled, Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles

Journal Articles

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

Jonathon P. Misiewicz, Justin M. Turney, Henry F. Schaefer, III, Alexander Yu. Sokolov

J. Chem. Phys. 153, 244102 (2020)

https://doi.org/10.1063/5.0036512

Published: December 2020

View article titled, Assessing the orbital-optimized unitary <em>Ansatz</em> for density cumulant theory

Includes: Supplementary data

Journal Articles

Ansatz for the Jahn–Teller triplet instability

Arnout Ceulemans, P. Bernát Szabó

J. Chem. Phys. 153, 174110 (2020)

https://doi.org/10.1063/5.0027040

Published: November 2020

View article titled, Ansatz for the Jahn–Teller triplet instability

Journal Articles

Notes on density matrix perturbation theory

Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler

J. Chem. Phys. 153, 164105 (2020)

https://doi.org/10.1063/5.0022244

Published: October 2020

View article titled, Notes on density matrix perturbation theory

Journal Articles

Ring coupled cluster doubles at the multireference level

Á. Margócsy, Á. Szabados

J. Chem. Phys. 152, 204114 (2020)

https://doi.org/10.1063/5.0005075

Published: May 2020

View article titled, Ring coupled cluster doubles at the multireference level

Journal Articles

Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations

Wei Fang, Manish J. Thapa, Jeremy O. Richardson

J. Chem. Phys. 151, 214101 (2019)

https://doi.org/10.1063/1.5131092

Published: December 2019

View article titled, Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations

Includes: Supplementary data

Journal Articles

When can quantum decoherence be mimicked by classical noise?

Bing Gu, Ignacio Franco

J. Chem. Phys. 151, 014109 (2019)

https://doi.org/10.1063/1.5099499

Published: July 2019

View article titled, When can quantum decoherence be mimicked by classical noise?

Journal Articles

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation

Adam Liwo, Adam K. Sieradzan, Agnieszka G. Lipska, Cezary Czaplewski, InSuk Joung, Wioletta Żmudzińska, Anna Hałabis, Stanisław Ołdziej

J. Chem. Phys. 150, 155104 (2019)

https://doi.org/10.1063/1.5093015

Published: April 2019

View article titled, A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation

Includes: Supplementary data

Journal Articles

Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

Zsuzsanna É. Mihálka, Ágnes Szabados, Péter R. Surján

J. Chem. Phys. 150, 031101 (2019)

https://doi.org/10.1063/1.5083191

Published: January 2019

View article titled, Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

Journal Articles

Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation

Iván E. Paganini, Ruslan L. Davidchack, Brian B. Laird, Ignacio Urrutia

J. Chem. Phys. 149, 014704 (2018)

https://doi.org/10.1063/1.5025332

Published: July 2018

View article titled, Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation

Includes: Supplementary data

Journal Articles

Deriving uniform semiclassical approximations for one-dimensional fermionic systems

Raphael F. Ribeiro, Kieron Burke

J. Chem. Phys. 148, 194103 (2018)

https://doi.org/10.1063/1.5025628

Published: May 2018

View article titled, Deriving uniform semiclassical approximations for one-dimensional fermionic systems

Journal Articles

Swimming trajectories of a three-sphere microswimmer near a wall

Abdallah Daddi-Moussa-Ider, Maciej Lisicki, Christian Hoell, Hartmut Löwen

J. Chem. Phys. 148, 134904 (2018)

https://doi.org/10.1063/1.5021027

Published: April 2018

View article titled, Swimming trajectories of a three-sphere microswimmer near a wall

Includes: Supplementary data

Journal Articles

Relaxation rates of gene expression kinetics reveal the feedback signs of autoregulatory gene networks

Chen Jia, Hong Qian, Min Chen, Michael Q. Zhang

J. Chem. Phys. 148, 095102 (2018)

https://doi.org/10.1063/1.5009749

Published: March 2018

View article titled, Relaxation rates of gene expression kinetics reveal the feedback signs of autoregulatory gene networks

Includes: Supplementary data

Journal Articles

Multivalued classical mechanics arising from singularity loops in complex time

Werner Koch, David J. Tannor

J. Chem. Phys. 148, 084108 (2018)

https://doi.org/10.1063/1.5019449

Published: February 2018

View article titled, Multivalued classical mechanics arising from singularity loops in complex time

Journal Articles

B97-3c: A revised low-cost variant of the B97-D density functional method

Jan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen, Stefan Grimme

J. Chem. Phys. 148, 064104 (2018)

https://doi.org/10.1063/1.5012601

Published: February 2018

View article titled, B97-3c: A revised low-cost variant of the B97-D density functional method

Includes: Supplementary data

NARROW

Topics

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling

Transport properties of n-ethylene glycol aqueous solutions with focus on triethylene glycol–water

Δ NO and the complexities of electron correlation in simple hydrogen clusters

Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

Ansatz for the Jahn–Teller triplet instability

Notes on density matrix perturbation theory

Ring coupled cluster doubles at the multireference level

Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations

When can quantum decoherence be mimicked by classical noise?

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation

Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation

Deriving uniform semiclassical approximations for one-dimensional fermionic systems

Swimming trajectories of a three-sphere microswimmer near a wall

Relaxation rates of gene expression kinetics reveal the feedback signs of autoregulatory gene networks

Multivalued classical mechanics arising from singularity loops in complex time

B97-3c: A revised low-cost variant of the B97-D density functional method

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