Chemical Physics

Authors and titles for physics.chem-ph in Sep 2023

[1]  arXiv:2309.00263 [pdf, other]

Title: Multichannel quantum defect theory with a frame transformation for ultracold molecular collisions in magnetic fields

Authors: Masato Morita, Paul Brumer, Timur V. Tscherbul

Subjects: Chemical Physics (physics.chem-ph); Atomic Physics (physics.atom-ph)

[2]  arXiv:2309.00349 [pdf, ps, other]

Title: Bespoke Nanoparticle Synthesis and Chemical Knowledge Discovery Via Autonomous Experimentations

Authors: Hyuk Jun Yoo, Nayeon Kim, Heeseung Lee, Daeho Kim, Leslie Tiong Ching Ow, Hyobin Nam, Chansoo Kim, Seung Yong Lee, Kwan-Young Lee, Donghun Kim, Sang Soo Han

Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)

[3]  arXiv:2309.00506 [pdf, other]

Title: Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules

Authors: Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko

Comments: 17 pages, 8 figures, 1 table

Subjects: Chemical Physics (physics.chem-ph)

[4]  arXiv:2309.00651 [pdf, ps, other]

Title: Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat

Authors: Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur, Bernd Meyer, Nisanth N. Nair

Comments: 45 pages, 9 figures, 5 tables

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph)

[5]  arXiv:2309.00887 [pdf, ps, other]

Title: Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems

Authors: Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele, Mark E. Casida

Subjects: Chemical Physics (physics.chem-ph)

[6]  arXiv:2309.01376 [pdf, other]

Title: Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory

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

Comments: 7 pages main text, 7 pages supporting information, 11 figures

Subjects: Chemical Physics (physics.chem-ph)

[7]  arXiv:2309.01498 [pdf, ps, other]

Title: Vibration spectra of benzene-like models with Hooke's law interactions

Authors: M. M. Bogdan, O. V. Charkina, A. Y. Holovashchenko

Comments: 25 pages, 10 figures

Subjects: Chemical Physics (physics.chem-ph)

[8]  arXiv:2309.01572 [pdf, ps, other]

Title: Development of the Reiss theory for binary homogeneous nucleation of aerosols

Authors: M.S. Veshchunov

Comments: 14 pages, 1 figure

Subjects: Chemical Physics (physics.chem-ph); Atmospheric and Oceanic Physics (physics.ao-ph)

[9]  arXiv:2309.01912 [pdf, other]

Title: Ehrenfest Modeling of Cavity Vacuum Fluctuations and How to Achieve Emission from a Three-Level Atom

Authors: Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar

Comments: 5 pages, 2 figures

Journal-ref: J. Chem. Phys. 159, 221104 (2023)

Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)

[10]  arXiv:2309.02229 [pdf, other]

Title: How Metal/Insulator Interfaces Enable the Enhancement of the Hydrogen Evolution Reaction Kinetics in Two Ways

Authors: Thomas L. Maier, Lucas B.T. de Kam, Matthias Golibrzuch, Tina Angerer, Markus Becherer, Katharina Krischer

Subjects: Chemical Physics (physics.chem-ph)

[11]  arXiv:2309.02312 [pdf, ps, other]

Title: Topical Issue "Dynamics of Systems on the Nanoscale (2021)". Editorial

Authors: Alexey V. Verkhovtsev, Vincenzo Guidi, Nigel J. Mason, Andrey V. Solov'yov

Comments: Editorial for the topical issue "Dynamics of Systems on the Nanoscale (2021)" of the European Physical Journal D; see this https URL&id=1616

Journal-ref: Eur. Phys. J. D 77 (2023) 83

Subjects: Chemical Physics (physics.chem-ph); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Accelerator Physics (physics.acc-ph); Atomic and Molecular Clusters (physics.atm-clus)

[12]  arXiv:2309.02349 [pdf, other]

Title: A Diffusion Quantum Monte Carlo Approach to the Polaritonic Ground State

Authors: Braden M. Weight, Sergei Tretiak, Yu Zhang

Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Optics (physics.optics)

[13]  arXiv:2309.02392 [pdf, other]

Title: Chiral coherent control of electronic population transfer: towards all-optical and highly enantioselective photochemistry

Authors: Andrés Ordóñez, Patricia Vindel-Zandbergen, David Ayuso

Comments: 10 pages, 4 figures

Subjects: Chemical Physics (physics.chem-ph); Atomic Physics (physics.atom-ph); Optics (physics.optics)

[14]  arXiv:2309.02409 [pdf, ps, other]

Title: Classification of La3+ and Gd3+ rare earth ions using surface-enhanced Raman scattering

Authors: Hao Jin, Tamitake Itoh, Yuko S. Yamamoto

Subjects: Chemical Physics (physics.chem-ph)

[15]  arXiv:2309.02536 [pdf, ps, other]

Title: Deterministic/Fragmented-Stochastic Exchange for Large Scale Hybrid DFT Calculations

Authors: Nadine C. Bradbury, Tucker Allen, Minh Nguyen, Daniel Neuhauser

Comments: 9 pages, 3 figures

Subjects: Chemical Physics (physics.chem-ph)

[16]  arXiv:2309.02639 [pdf, ps, other]

Title: Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets

Authors: Kesha Sorathia, Damyan Frantzov, David P. Tew

Subjects: Chemical Physics (physics.chem-ph)

[17]  arXiv:2309.02659 [pdf, other]

Title: Interpretations of High-Order Transient Absorption Spectroscopies

Authors: Peter A. Rose, Jacob J. Krich

Comments: 15 pages, 7 figures

Subjects: Chemical Physics (physics.chem-ph)

[18]  arXiv:2309.02811 [pdf, ps, other]

Title: Nonunitary projective transcorrelation theory inspired by the F12 ansatz

Authors: Seiichiro L. Ten-no

Journal-ref: J. Chem. Phys. 159, 171103 (2023)

Subjects: Chemical Physics (physics.chem-ph)

[19]  arXiv:2309.02950 [pdf, other]

Title: SPA$^\mathrm{H}$M(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations

Authors: Ksenia R. Briling, Yannick Calvino Alonso, Alberto Fabrizio, Clemence Corminboeuf

Comments: article + SI

Journal-ref: J. Chem. Theory Comput. 20, 1108-1117 (2024)

Subjects: Chemical Physics (physics.chem-ph)

[20]  arXiv:2309.04167 [pdf, other]

Title: The three channels of many-body perturbation theory: $GW$, particle-particle, and electron-hole $T$-matrix self-energies

Authors: Roberto Orlando, Pina Romaniello, Pierre-François Loos

Comments: 13 pages, 6 figures

Journal-ref: J. Chem. Phys. 159, 184113 (2023)

Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons (cond-mat.str-el); Nuclear Theory (nucl-th)

[21]  arXiv:2309.04571 [pdf, other]

Title: Strong Electron Correlation from Partition Density Functional Theory

Authors: Yi Shi, Yuming Shi, Adam Wasserman

Subjects: Chemical Physics (physics.chem-ph)

[22]  arXiv:2309.04613 [pdf, other]

Title: Modeling Nuclear Quantum Effects on Long Range Electrostatics in Nonuniform Fluids

Authors: Richard C. Remsing

Comments: 11 pages, 4 figures

Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)

[23]  arXiv:2309.04900 [pdf, other]

Title: A step toward density benchmarking -- the energy-relevant "mean field error"

Authors: Tim Gould

Subjects: Chemical Physics (physics.chem-ph)

[24]  arXiv:2309.05043 [pdf, other]

Title: On the Effect of Aleatoric and Epistemic Errors on the Learnability and Quality of NN-based Potential Energy Surfaces

Authors: S. Goswami, S. Käser, R. J. Bemish, M. Meuwly

Subjects: Chemical Physics (physics.chem-ph)

[25]  arXiv:2309.05122 [pdf, other]

Title: Computing equilibrium free energies through a nonequilibrium quench

Authors: Kangxin Liu, Grant M. Rotskoff, Eric Vanden-Eijnden, Glen M. Hocky

Comments: 20 pages, with 8 figures, 1 table, and 12 supplemental figures

Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)