Towards Using Matrix-Free Tensor Decompositions to Systematically Improve Approximate Tensor-NetworksWe investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the…Karl Pierce·Mar 13, 2025SaveLearn
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine LearningAccurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in…Shuan Chen, Kye Sung Park, Taewan Kim et al.·Mar 13, 2025SaveLearn
Investigating ferromagnetic response in monolayer CVD grown MoS2 flakes using quantum weak measurementWe synthesize MoS2 atomic layer flakes at different growth conditions to tailor S-terminated and Mo-terminated edge defect states that are investigated for their ferromagnetic response. We…Wardah Mahmood, Muhammad Hammad Raza Gardezi, Muddasir Naeem et al.·Mar 13, 2025SaveLearn
Rothe Time Propagation for Coupled Electronic and Rovibrational Quantum DynamicsWhen time-propagating a wave packet representing a molecular system interacting with strong attosecond laser pulses, one needs to use an approach that is capable of describing intricate coupled…Aleksander P. Woźniak, Ludwik Adamowicz, Thomas Bondo Pedersen et al.·Mar 12, 2025SaveLearn
A Fast and Accurate Semi-Empirical Approach for Hydrogen-Exchange Kinetic Isotope Effect EvaluationThe kinetic isotope effect (KIE) is essential in various chemical applications from reaction mechanism studies to tritium removal from water. Traditional KIE evaluation relies on experimental…Mikhail Rudenko, Artem Eliseev, Artem Mitrofanov et al.·Mar 12, 2025SaveLearn
Uncertainty in the era of machine learning for atomistic modelingThe widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using…Federico Grasselli, Sanggyu Chong, Venkat Kapil et al.·Mar 12, 2025SaveLearn
Production of Spin-Polarized Molecular Beams via Microwave or Infrared Rotational ExcitationWe propose schemes to produce highly nuclear-spin polarized small molecules in an intense and cold molecular beam via microwave or infrared rotational excitation, followed by hyperfine-induced…C. S. Kannis, T. P. Rakitzis·Mar 11, 2025SaveLearn
Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trainsWe present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The…Paul Haubenwallner, Matthias Heller·Mar 11, 2025SaveLearn
A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrixThe Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derived. In this work, we…Liwei Zhang, Patrizia Mazzeo, Michele Nottoli et al.·Mar 11, 2025SaveLearn
Construction of Chemistry Inspired Dynamic Ansatz Utilizing Generative Machine LearningGenerative machine learning models like the Restricted Boltzmann Machine (RBM) provide a practical approach for ansatz construction within the quantum computing framework. This work introduces a…Sonaldeep Halder, Kartikey Anand, Rahul Maitra·Mar 11, 2025SaveLearn
Does Hessian Data Improve the Performance of Machine Learning Potentials?Integrating machine learning into reactive chemistry, materials discovery, and drug design is revolutionizing the development of novel molecules and materials. Machine Learning Interatomic Potentials…Austin Rodriguez, Justin S. Smith, Jose L. Mendoza-Cortes·Mar 10, 2025SaveLearn
Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computersAccelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics,…Jingjing Li, Weitang Li, Xiaoxiao Xiao et al.·Mar 10, 2025SaveLearn
Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell modelVTX is an open-source molecular visualization software designed to overcome the scaling limitations of existing real-time molecular visualization software when handling massive molecular datasets.…Maxime Maria, Valentin Guillaume, Simon Guionniere et al.·Mar 10, 2025SaveLearn
Vib2Mol: from vibrational spectra to molecular structures-a unified deep learning frameworkThere will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure…Xinyu Lu, Hao Ma, Hui Li et al.·Mar 10, 2025SaveLearn
Correlated vibration-solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopyUnderstanding the effects of vibrations in electron transfer (ET) dynamics and optical spectroscopies is essential to precisely interpret the role of decoherence, especially for systems embedded in…Zi-Fan Zhu, Yu Su, Yao Wang et al.·Mar 10, 2025SaveLearn
Density-Matrix Embedding Based Multi-Configurational Perturbation Theory Approach to Single-Ion MagnetsMulti-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling…Zhe-Bin Guan, Hong Jiang·Mar 9, 2025SaveLearn
Spin-Dependent Amyloid Self-Assembly on Magnetic SubstratesProtein aggregation into insoluble amyloid-like fibrils is implicated in a wide range of diseases and understanding its nucleation process is a key for mechanistic insights and advancing…Yael Kapon, Dror Merhav, Gal Finkelstein-Zuta et al.·Mar 8, 2025SaveLearn
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis SetsThe nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the…Christopher L. Malbon, Sharon Hammes-Schiffer·Mar 7, 2025SaveLearn
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesisMachine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high computational…Alea Miako Tokita, Timothée Devergne, A. Marco Saitta et al.·Mar 7, 2025SaveLearn
An electrical molecular motor driven by angular momentum transferThe generation of unidirectional motion has been a long-standing challenge in engineering of molecular motors and, more generally, machines. A molecular motor is characterized by a set of low energy…Julian Skolaut, Štěpán Marek, Nico Balzer et al.·Mar 7, 2025SaveLearn
Understanding the core limitations of second-order correlation-based functionals through: functional, orbital, and eigenvalue-driven analysisDensity Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy.…Aditi Singh, Eduardo Fabiano, Szymon Śmiga·Mar 7, 2025SaveLearn
A general formalism for machine-learning models based on multipolar-spherical harmonicsThe formulation of descriptors of the local chemical environment, enabling the construction of machine-learning models, is usually obtained by studying the properties of the expansion coefficients of…Michelangelo Domina, Stefano Sanvito·Mar 7, 2025SaveLearn
Complex potential energy surfaces: gradients with projected CAP techniqueThe complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic…Soubhik Mondal, Ksenia B. Bravaya·Mar 6, 2025SaveLearn
Observation of Multiplet Lines in Seeded Stimulated Mn Kα1 X-ray EmissionWe report the successful resolution of the multiplet structure of the Kα1 x-ray emission in manganese (Mn) complexes through seeded stimulated X-ray emission spectroscopy (seeded S-XES). By…Thomas Kroll, Margaret Doyle, Aliaksei Halavanau et al.·Mar 6, 2025SaveLearn
Reaching precise proton affinities in non-Born-Oppenheimer calculationsAn attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method is known by many…Luukas Nikkanen, Susi Lehtola·Mar 5, 2025SaveLearn