Surface Hopping, Electron Translation Factors, Electron Rotation Factors, Momentum Conservation, and Size ConsistencyFor a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular…Vishikh Athavale, Xuezhi Bian, Zhen Tao et al.·Aug 28, 2023SaveLearn
Seniority and Hierarchy Configuration Interaction for Radicals and Excited StatesHierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to…Fábris Kossoski, Pierre-François Loos·Aug 28, 2023SaveLearn
Light-harvesting efficiency cannot depend on optical coherence in the absence of orientational orderThe coherence of light has been proposed as a quantum-mechanical control for enhancing light-harvesting efficiency. In particular, optical coherence can be manipulated by changing either the…Dominic M Rouse, Adesh Kushwaha, Stefano Tomasi et al.·Aug 28, 2023SaveLearn
Persistent effects of inertia on diffusion-influenced reactions: Theoretical methods and applicationsThe Cattaneo-Vernotte model has been widely studied to take momentum relaxation into account in transport equations. Yet, the effect of reactions on the Cattaneo-Vernotte model has not been fully…Sangyoub Lee, Sergey D. Traytak, Kazuhiko Seki·Aug 28, 2023SaveLearn
General validity of the exponential law for the effect of concentration polarization in reverse osmosis in a stirred-cell geometry, including an activity correction for 1:1 salt solutionsReverse osmosis (RO) is a method to desalinate water with membranes and an applied pressure. Very important in the theory of mass transport in RO is the concentration polarization (CP) layer, which…P. M. Biesheuvel, S. Porada, I. Ryzhkov et al.·Aug 27, 2023SaveLearn
Response to "Response to 'Comment on Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory'" [J. Chem. Phys. 160, 187102 (2024)]The Response [J. Chem. Phys. 160, 187102 (2024)] of Inoue and coworkers to my Comment [J. Chem. Phys. 160, 187101 (2024)] on their original paper [J. Chem. Phys. 159, 054105 (2023)] clarifies some…Wenjian Liu·Aug 27, 2023SaveLearn
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property PredictionMolecular property prediction is a critical task in computational drug discovery. While recent advances in Graph Neural Networks (GNNs) and Transformers have shown to be effective and promising, they…M V Sai Prakash, Siddartha Reddy N, Ganesh Parab et al.·Aug 25, 2023SaveLearn
Physics-inspired Equivariant Descriptors of Non-bonded InteractionsOne essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this…Kevin K. Huguenin-Dumittan, Philip Loche, Ni Haoran et al.·Aug 25, 2023SaveLearn
Fast and Accurate Simulations of Partially Delocalised Charge Separation in Organic SemiconductorsAccurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is…Jacob T. Willson, Daniel Balzer, Ivan Kassal·Aug 25, 2023SaveLearn
Modified Kirchhoff's Laws for Electric-Double-Layer Charging in Arbitrary Porous NetworksUnderstanding the dynamics of electric-double-layer (EDL) charging in porous media is essential for advancements in next-generation energy storage devices. Due to the high computational demands of…Filipe Henrique, Pawel J. Zuk, Ankur Gupta·Aug 24, 2023SaveLearn
Erfonium: A Hooke Atom with Soft Interaction PotentialProperties of erfonium, a Hooke atom with the Coulomb interaction potential 1/r replaced by a non-singular erf(μ r)/r potential are investigated. The structure of the Hooke atom…Jacek Karwowski, Andreas Savin·Aug 24, 2023SaveLearn
The Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum ChemistryAb initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems…Brad Ganoe, Martin Head-Gordon·Aug 24, 2023SaveLearn
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular ConformationsRecent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook…Rui Feng, Qi Zhu, Huan Tran et al.·Aug 24, 2023SaveLearn
Toward linear scaling auxiliary field quantum Monte Carlo with local natural orbitalsWe develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculations are performed…Jo S. Kurian, Hong-Zhou Ye, Ankit Mahajan et al.·Aug 23, 2023SaveLearn
Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data SetsThe projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure…Sirous Yourdkhani, Jiri Klimes·Aug 23, 2023SaveLearn
Four-Dimensional-Spacetime Atomistic Artificial Intelligence ModelsWe demonstrate that AI can learn atomistic systems in the four-dimensional (4D) spacetime. For this, we introduce the 4D-spacetime GICnet model which for the given initial conditions - nuclear…Fuchun Ge, Lina Zhang, Yi-Fan Hou et al.·Aug 22, 2023SaveLearn
Energy-conserving molecular dynamics is not energy conservingMolecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence,…Lina Zhang, Yi-Fan Hou, Fuchun Ge et al.·Aug 22, 2023SaveLearn
Many-body GW calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approachWe present a many-body GW formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase…David Amblard, Xavier Blase, Ivan Duchemin·Aug 22, 2023SaveLearn
Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in…Stefan Heinen, Danish Khan, Guido Falk von Rudorff et al.·Aug 22, 2023SaveLearn
Semi-empirical analysis of leptons in gases in crossed electric and magnetic fields, Part II: Transverse compression of muon beamsThis article employs fluid equations to analyse muon beams in gases subject to crossed electric and magnetic fields, focussing in particular on a scheme proposed by D. Taqqu in 2006, whereby…Malte Hildebrandt, Robert E Robson, Nathan A Garland·Aug 22, 2023SaveLearn
Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual-Sabatier OptimaM-N-C single-atom catalysts (SACs) have emerged as a potential substitute for the costly platinum-group catalysts in oxygen reduction reaction (ORR). However, several critical aspects of M-N-C SACs…Di Zhang, Zhuyu Wang, Fangzhou Liu et al.·Aug 22, 2023SaveLearn
Decorative coating or corrosion product? TEM and SEM Study on a Late Neolithic Axe to find origins of silver metal on the surfaceHere we report on the analysis of a metallic Late Neolithic copper axe by means of Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). The axe was found at Eskilstorp,…Khurram Saleem, Ulrich Schürmann, Lena Grandin et al.·Aug 21, 2023SaveLearn
Nitrogen-Doped Ti3C2Tx Coated with a Molecularly Imprinted Polymer as Efficient Cathode Material for Lithium-Sulfur BatteriesDue to their high energy density (2600 Wh/kg), low cost, and low environmental impact, lithium-sulfur batteries are considered a promising alternative to lithium-ion batteries. However, their…Feng Yan, Liqiang Lu, Chongan Ye et al.·Aug 20, 2023SaveLearn
Analysis of the calculated X-X ro-vibrational transition intensities in molecular hydrogenThe potential-energy and quadrupole-moment functions of the H2 ground electronic state are well known in literature (Komasa et al., 2019; Wolniewicz et al., 1998), and the line list of the…V. G. Ushakov, S. A. Balashev, E. S. Medvedev·Aug 19, 2023SaveLearn
Unraveling the ultrafast dynamics of thermal-energy chemical reactionsIn this perspective, we discuss how one can initiate, image, and disentangle the ultrafast elementary steps of thermal-energy chemical dynamics, building upon advances in technology and scientific…Matthew S. Robinson, Jochen Küpper·Aug 18, 2023SaveLearn