Size effect in correlation-driven charge migration in correlation bands of alkyne chainsCorrelation-driven charge migration initiated by inner-valence ionization leading to the population of the correlation bands of alkyne chains containing between 4 and 12 carbon atoms is explored…Enguerran Belles, Franck Rabilloud, Alexander I. Kuleff et al.·Oct 12, 2023SaveLearn
Giant Acceleration of Diffusion in Soft Matter PotentialDiffusion of Brownian particles in the tilted periodic potential, usually referred to the washboard potential (WBP), is a well-known model to describe physical systems out of equilibrium. Considering…Yu Lu, Guo-Hui Hu·Oct 12, 2023SaveLearn
On Committor Functions in MilestoningAs an optimal one-dimensional reaction coordinate, the committor function not only describes the probability of a trajectory initiated at a phase space point first reaching the product state before…Xiaojun Ji, Ru Wang, Hao Wang et al.·Oct 11, 2023SaveLearn
QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic StructureSymmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle…Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale·Oct 10, 2023SaveLearn
Kohn-Sham accuracy from orbital-free density functional theory via -machine learningWe present a -machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field…Shashikant Kumar, Xin Jing, John E. Pask et al.·Oct 10, 2023SaveLearn
Electron scattering and transport in simple liquid mixturesThe theory for electron transport in simple liquids developed by Cohen and Lekner is extended to simple liquid mixtures. The focus is on developing benchmark models for binary mixtures of…Gregory Boyle, Nathan Garland, Bob McEachran et al.·Oct 10, 2023SaveLearn
Elevated temperature effects (T > 100 C) on the interfacial water and microstructure swelling of Na-montmorilloniteMontmorillonite-based barriers are key elements of the engineered barrier systems (EBS) in geological disposal facilities (GDF). Their performance at temperatures above 100 C is not…Wei Qiang Chen, Majid Sedighi, Florent Curvalle et al.·Oct 10, 2023SaveLearn
Probabilistic and Maximum Entropy Modeling of Chemical Reaction Systems: Characteristics and Comparisons to Mass Action Kinetic ModelsWe demonstrate and characterize a first-principles approach to modeling the mass action dynamics of metabolism. Starting from a basic definition of entropy expressed as a multinomial probability…William R. Cannon, Samuel Britton, Mikahl Banwarth-Kuhn et al.·Oct 9, 2023SaveLearn
Theory and modeling of molecular modes in the NMR relaxation of fluidsTraditional theories of the NMR autocorrelation function for intramolecular dipole pairs assume single-exponential decay, yet the calculated autocorrelation of realistic systems display a rich,…Thiago J. Pinheiro dos Santos, Betul Orcan-Ekmekci, Walter G. Chapman et al.·Oct 9, 2023SaveLearn
Which model density is best in pair natural orbital local correlation theory?Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for…Reka A. Horvath, Kesha Sorathia, Isabelle Saint et al.·Oct 8, 2023SaveLearn
Accelerating Pythonic coupled cluster implementations: a comparison between CPUs and GPUsWe scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a NVIDIA Tesla V100S PCIe 32GB (rev 1a) Graphics Processing Unit (GPU). The…Maximilian H. Kriebel, Paweł Tecmer, Marta Gałyńska et al.·Oct 6, 2023SaveLearn
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image Dependent Pair Potential SurfaceIn reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it is advantageous to start with an initial guess…Yorick L. A. Schmerwitz, Vilhjálmur Ásgeirsson, Hannes Jónsson·Oct 6, 2023SaveLearn
Beyond the Condon limit: Condensed phase optical spectra from atomistic simulationsWhile dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed-phase spectroscopy remains a…Zachary Wiethorn, Kye Hunter, Tim Zuehlsdorff et al.·Oct 6, 2023SaveLearn
Spin-vibronic dynamics in open-shell systems beyond the spin Hamiltonian formalismVibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling…Lorenzo A. Mariano, Sourav Mondal, Alessandro Lunghi·Oct 6, 2023SaveLearn
Wide-Dynamic-Range Control of Quantum-Electrodynamic Electron Transfer Reactions in the Weak Coupling RegimeCatalyzing reactions effectively by vacuum fluctuations of electromagnetic fields is a significant challenge within the realm of chemistry. Different from most studies based on vibrational strong…Yu-Chen Wei, Liang-Yan Hsu·Oct 6, 2023SaveLearn
Weberite Na2MM'F7 (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery CathodesSodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor…Tenglong Lu, Sheng Meng, Miao Liu·Oct 6, 2023SaveLearn
Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cationsChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with…Maciej Przybylek, Piotr Beldowski·Oct 6, 2023SaveLearn
Investigations of the exchange energy of neutral atoms in the large-Z limitThe non-relativistic large-Z expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of…Jeremy J. Redd, Antonio C. Cancio, Nathan Argaman et al.·Oct 6, 2023SaveLearn
Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical CorrelationIn this study, we utilize the many-body expansion (MBE) framework to decompose electronic structures into fragments by incrementing the virtual orbitals. Our work aims to accurately solve the ground…Enhua Xu, Yuma Shimomoto, Seiichiro L. Ten-no et al.·Oct 6, 2023SaveLearn
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyondBlock2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent,…Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee et al.·Oct 5, 2023SaveLearn
Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand DissociationLigand unbinding is mediated by the free energy change, which has intertwined contributions from both energy and entropy. It is important but not easy to quantify their individual contributions. We…Eric Beyerle, Pratyush Tiwary·Oct 5, 2023SaveLearn
A Theory of Pitch for the Hydrodynamic Properties of Molecules, Helices, and Achiral Swimmers at Low Reynolds NumberWe present a theory for pitch, a matrix property which is linked to the coupling of rotational and translational motion of rigid bodies at low Reynolds number. The pitch matrix is a geometric…Anderson D. S. Duraes, J. Daniel Gezelter·Oct 5, 2023SaveLearn
Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of moleculesIn recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks like strategy games, and it has found applications in complex domains, including protein folding. In…Rhyan Barrett, Julia Westermayr·Oct 5, 2023SaveLearn
Analyzing multimodal probability measures with autoencodersFinding collective variables to describe some important coarse-grained information on physical systems, in particular metastable states, remains a key issue in molecular dynamics. Recently, machine…Tony Lelièvre, Thomas Pigeon, Gabriel Stoltz et al.·Oct 5, 2023SaveLearn
Detailed Thermal Characterization on a 48V Lithium-Ion Battery Pack during Charge-Discharge CyclesThis study experimentally investigates the temperature distribution and behavior of a 48V Lithium-Ion (Li-ion) battery pack during two charge-discharge cycles using 25 thermocouples. Results indicate…Antonio Paolo Carlucci, Hossein Darvish, Domenico Laforgia·Oct 5, 2023SaveLearn