Ehrenfest Modeling of Cavity Vacuum Fluctuations and How to Achieve Emission from a Three-Level AtomA much-needed solution for the efficient modeling of strong coupling between matter and optical cavity modes is offered by mean-field mixed quantum--classical dynamics, where a classical cavity field…Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar·Sep 5, 2023SaveLearn
Development of the Reiss theory for binary homogeneous nucleation of aerosolsThe Reiss theory for binary homogeneous nucleation in binary gas mixtures is critically analysed and further developed. Based on the analysis of phase space trajectories in the supercritical zone of…M. S. Veshchunov·Sep 4, 2023SaveLearn
Vibration spectra of benzene-like models with Hooke's law interactionsThe harmonic oscillations of a spring-ball model of benzene-like nanosystems with Hooke's law interactions between nearest, second, and third neighbors are explored. We show that in the cylindrical…M. M. Bogdan, O. V. Charkina, A. Y. Holovashchenko·Sep 4, 2023SaveLearn
Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation TheoryDespite its simplicity and relatively low computational cost, second-order Mller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers…Kevin Carter-Fenk, James Shee, Martin Head-Gordon·Sep 4, 2023SaveLearn
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal ProblemsStatic correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the…Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele et al.·Sep 2, 2023SaveLearn
Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic MoleculesComputer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific…Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko·Sep 1, 2023SaveLearn
Bespoke Nanoparticle Synthesis and Chemical Knowledge Discovery Via Autonomous ExperimentationsThe optimization of nanomaterial synthesis using numerous synthetic variables is considered to be extremely laborious task because the conventional combinatorial explorations are prohibitively…Hyuk Jun Yoo, Nayeon Kim, Heeseung Lee et al.·Sep 1, 2023SaveLearn
Multichannel quantum defect theory with a frame transformation for ultracold atom-molecule collisions in magnetic fieldsWe extend the powerful formalism of multichannel quantum defect theory combined with a frame transformation to ultracold atom-molecule collisions in magnetic fields. By solving the coupled-channel…Masato Morita, Paul Brumer, Timur V. Tscherbul·Sep 1, 2023SaveLearn
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free ThermostatAb initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD…Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur et al.·Aug 31, 2023SaveLearn
Thermal Conductivity Measurement Using Modulated Photothermal Radiometry for Nitrate and Chloride Molten SaltsMolten salts are being used or explored for thermal energy storage and conversion systems in concentrating solar power and nuclear power plants. Thermal conductivity of molten salts is an important…Ka Man Chung, Tianshi Feng, Jian Zeng et al.·Aug 31, 2023SaveLearn
Prediction of Diblock Copolymer Morphology via Machine LearningA machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of…Hyun Park, Boyuan Yu, Juhae Park et al.·Aug 31, 2023SaveLearn
Machine learning of microscopic structure-dynamics relationships in complex molecular systemsIn many complex molecular systems, the macroscopic ensemble's properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via pattern-recognition…Martina Crippa, Annalisa Cardellini, Matteo Cioni et al.·Aug 31, 2023SaveLearn
Navigating chemical reaction space with a steering wheelAutonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an…Miguel Steiner, Markus Reiher·Aug 31, 2023SaveLearn
Computing excited states of molecules using normalizing flowsCalculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational…Yahya Saleh, Álvaro Fernández Corral, Emil Vogt et al.·Aug 31, 2023SaveLearn
Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition MethodSinglet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation of the SF process…Jiawei Peng, Deping Hu, Hong Liu et al.·Aug 31, 2023SaveLearn
Geminal-based strategies for modeling large building blocks of organic electronic materialsWe elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifically, we focus on the…Paweł Tecmer, Marta Gałyńska, Lena Szczuczko et al.·Aug 30, 2023SaveLearn
Giant proton transmembrane transport through sulfophenylated graphene in a direct methanol fuel cellAn ideal proton exchange membrane should only permeate protons and be leak tight for fuels. Graphene is impermeable to water and poorly conducting to protons. Here, we chemically functionalized…Weizhe Zhang, Max Makurat, Xue Liu et al.·Aug 30, 2023SaveLearn
Non-Boltzmann Heat Transfer Between a Monoatomic Gas and a Solid NanostructureThe effect of non-Boltzmann energy distributions on the pressure, impingement rate, and heat flux of a monoatomic gas in contact with a solid surface is investigated via theory and simulation. First,…Malte Döntgen, K. Alexander Heufer·Aug 30, 2023SaveLearn
Singlet Fission in Lycopene H-AggregatesA theory of singlet fission (SF) in carotenoid dimers is applied to explain the SF in lycopene H-aggregates observed after high energy photoexcitation. The explanation proposed here is that a high…William Barford·Aug 30, 2023SaveLearn
Ab-Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide SolutionsExperimental cyclic voltammograms (CVs) measured in the slow scan rate limit can be entirely described in terms of thermodynamic equilibrium quantities of the electrified solid-liquid interface. They…Nicolas Bergmann, Nicolas G Hörmann, Karsten Reuter·Aug 30, 2023SaveLearn
Magnetization and Polarization of Coupled Nuclear Spin EnsemblesIn nuclear magnetic resonance (NMR), the bulk magnetization of a sample is commonly assumed to be proportional to spin polarization, with each spin of the same type contributing equally to the…Danila A. Barskiy, Andrey Pravdivtsev·Aug 30, 2023SaveLearn
Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts using Photomodulated X-ray Absorption SpectroscopyMost photocatalytic and photovoltaic devices operate under broadband, constant illumination. Electron and hole dynamics in these devices, however, are usually measured using ultrafast pulsed lasers…Levi D. Palmer, Wonseok Lee, Chung Li Dong et al.·Aug 30, 2023SaveLearn
Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theoryThe calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a…Anish Chakraborty, Pradipta Kumar Samanta, Rahul Maitra·Aug 29, 2023SaveLearn
Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: full and hybrid TDMVCC[2]The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for…Andreas Buchgraitz Jensen, Mads Greisen Højlund, Alberto Zoccante et al.·Aug 29, 2023SaveLearn
QCMATH: Mathematica modules for electronic structure calculationsWe introduce qcmath, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at…Enzo Monino, Antoine Marie, Pierre-François Loos·Aug 28, 2023SaveLearn