Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and ExperimentThis paper reviews the new highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The paper highlights several relevant examples of recent…Andrey V. Solov'yov, Alexey V. Verkhovtsev, Nigel J. Mason et al.·Nov 22, 2023SaveLearn
Free energy along drug-protein binding pathways interactively sampled in virtual realityWe describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological processes at the…Helen M. Deeks, Kirill Zinovjev, Jonathan Barnoud et al.·Nov 21, 2023SaveLearn
Monitoring the evolution of relative product populations at early times during a photochemical reactionIdentifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key steps towards…Joao Pedro Figueira Nunes, Lea Maria Ibele, Shashank Pathak et al.·Nov 21, 2023SaveLearn
Hierarchical Framework for Predicting Entropies in Bottom-Up Coarse-Grained ModelsThe thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable…Jaehyeok Jin, David R. Reichman·Nov 21, 2023SaveLearn
Comparing self-consistent GW and vertex corrected G0W0 (G0W0) accuracy for molecular ionization potentialsWe test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0). These approaches are tested on benchmark data sets covering full…Ming Wen, Vibin Abraham, Gaurav Harsha et al.·Nov 20, 2023SaveLearn
A tensor network view of multilayer multiconfiguration time-dependent Hartree methodsThe multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) are powerful workhorses applied mostly in different scientific fields.…Henrik R. Larsson·Nov 20, 2023SaveLearn
Nano-particle motion in monolithic silica column using single-particle tracking methodPorous materials are used in a variety of industrial applications owing to their large surface areas, large pore volumes, hierarchical porosities, and low densities. The motion of particles inside…Yusaku Abe, Naoki Tomioka, Yu Matsuda·Nov 20, 2023SaveLearn
Coarse-Grained Configurational Polymer Fingerprints for Property Prediction using Machine LearningIn this work, we present a method to generate a configurational level fingerprint for polymers using the Bead-Spring-Model. Unlike some of the previous fingerprinting approaches that employ…Ishan Kumar, Prateek K Jha·Nov 20, 2023SaveLearn
Generalized Cross-Validation as a Method of Hyperparameter Search for MTGV RegularizationThe concept of generalized cross-validation (GCV) is applied to modified total generalized variation (MTGV) regularization. Current implementations of the MTGV regularization rely on manual (or…Julian B. B. Beckmann, Amy Sparks, Jordan A. Ward-Williams et al.·Nov 19, 2023SaveLearn
Is there a finite mobility for the one vibrational mode Holstein model? Implications from real time simulationsThe question of whether there exists a finite mobility in the standard Holstein model with one vibrational mode on each site remains unclear. In this letter, we approach this problem by employing the…Tianchu Li, Yaming Yan, Qiang shi·Nov 18, 2023SaveLearn
Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applicationsThe extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the…P. Bernát Szabó, József Csóka, Mihály Kállay et al.·Nov 16, 2023SaveLearn
Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamicsWe present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids…Zhan Tong Zhang, Jiří J. L. Vaníček·Nov 16, 2023SaveLearn
Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential EnergiesEstimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done in data-based…Alexander Sikorski, Amir Niknejad, Marcus Weber et al.·Nov 16, 2023SaveLearn
Machine Learning for Polaritonic Chemistry: Accessing chemical kineticsAltering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates…Christian Schäfer, Jakub Fojt, Eric Lindgren et al.·Nov 16, 2023SaveLearn
Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of WaterWe present a complete calculation, fully accounting for quantum effects and for molecular flexibility, of the first dielectric virial coefficient of water and its isotopologues. The contribution of…Giovanni Garberoglio, Chiara Lissoni, Luca Spagnoli et al.·Nov 16, 2023SaveLearn
Bending relaxation of H2O by collision with para- and ortho-H2We extend our recent theoretical work on the bending relaxation of H2O in collisions with H2 by including the three water modes of vibration coupled with rotation, as well as the rotation of…Ricardo Manuel Garcia-Vazquez, Alexandre Faure, Thierry Stoecklin·Nov 15, 2023SaveLearn
Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface HoppingIt is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from…Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson·Nov 15, 2023SaveLearn
Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular DynamicsMolecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF treats nuclear motion…Rui-Hao Bi, Wenjie Dou·Nov 15, 2023SaveLearn
A Two-Step Rayleigh-Schr\"odinger Brillouin-Wigner Approach to Transition EnergiesPerturbative methods are attractive to describe the electronic structure of molecular systems because of their low-computational cost and systematically improvable character. In this work, a two-step…Loris Delafosse, Amr Hussein, Saad Yalouz et al.·Nov 14, 2023SaveLearn
Ab initio path integral Monte Carlo simulations of the uniform electron gas on large length scalesThe accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At…Tobias Dornheim, Sebastian Schwalbe, Zhandos Moldabekov et al.·Nov 14, 2023SaveLearn
Ab Initio and Kinetic Modelling of β-D-xylopyranose Under Fast Pyrolysis ConditionsLignocellulosic biomass is an abundant renewable resource that can be upgraded to chemical and fuel products through a range of thermal conversion processes. Fast pyrolysis is a promising technology…Jacopo Lupi, Leandro Ayarde-Henríquez, Mark Kelly et al.·Nov 14, 2023SaveLearn
Hydrogen embrittlement susceptibility of additively manufactured 316L stainless steel: influence of post-processing, printing direction, temperature and pre-strainingThe influence of post-build processing on the hydrogen embrittlement behavior of additively manufactured (AM) 316L stainless steel fabricated using laser powder bed fusion was assessed at both room…G. Álvarez, Z. Harris, K. Wada et al.·Nov 14, 2023SaveLearn
Energy Stable Scheme for Random Batch Molecular DynamicsThe computational bottleneck of molecular dynamics is the pairwise additive long-range interactions between particles. The random batch Ewald (RBE) method provides a highly efficient and…Jiuyang Liang, Zhenli Xu, Yue Zhao·Nov 14, 2023SaveLearn
Force Training Neural Network Potential Energy Surface ModelsMachine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as…Christian Devereux, Yoona Yang, Carles Martí et al.·Nov 14, 2023SaveLearn
Semiclassical truncated-Wigner-approximation theory of molecular-vibration-polariton dynamics in optical cavitiesIt has been experimentally demonstrated that molecular-vibration polaritons formed by strong coupling of a molecular vibration to an infrared cavity mode can significantly modify the physical…Nguyen Thanh Phuc·Nov 14, 2023SaveLearn