Analyzing Initialization Strategies for the Local Unitary Cluster Jastrow Ansatz within the Quantum-Centric Supercomputing FrameworkIn this study, we analyze the choice of local unitary cluster Jastrow (LUCJ) ansatz initialization and sensitivity of the sample-based quantum diagonalization (SQD) algorithm within the…Grier M. Jones, Maforikan J. Amoussou, Maximilian O. Leach et al.·Jun 12, 2026SaveLearn
A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian PredictionPredicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables…Yunhong Lou, Xihang Yue, Xinran Wei et al.·Jun 12, 2026SaveLearn
Thermal feedback as a kinetic control mechanism in reaction-diffusion pattern formationPattern formation in reaction-diffusion systems is traditionally analyzed under isothermal assumptions, overlooking the dynamical role of temperature in systems where reactions generate and dissipate…Sudip Dutta, Pushpita Ghosh·Jun 12, 2026SaveLearn
Fast and accurate simulation of Raman spectra of gold-organic systemsResolving the spectral Raman signature of molecules grafted on a metallic support is often a difficult task, in which quantum chemistry methods allow for precious additional rationalization and…Auguste Tetenoire, Vijaya Raghavan Kannan, Mikaël Kepenekian et al.·Jun 12, 2026SaveLearn
Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster DoublesWe introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair coupled-cluster…Saman Behjou, Iulia Emilia Brumboiu, Katharina Boguslawski·Jun 12, 2026SaveLearn
Coupled cluster theory for positron binding in anions and polyatomic moleculesWe present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing…Rosario R. Riso, Jan Haakon M. Trabski, Federico Rossi et al.·Jun 12, 2026SaveLearn
Semi-Local Exchange-Correlation Approximations in Density Functional TheoryDensity functional theory has become the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, biochemistry, etc. At its…Fabien Tran, Susi Lehtola, Stefano Pittalis et al.·Jun 12, 2026SaveLearn
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methodsWe introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD)…Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski et al.·Jun 12, 2026SaveLearn
Oscillator Strengths and Transition Dipole Moments from a Simplified Equation-of-Motion Coupled Cluster Formalism within the Frozen-Pair ApproximationIn this work, we derive the working equations for the transition density matrices within the equation-of-motion frozen-pair coupled-cluster framework. We focus specifically on the recently developed…Seyedehdelaram Jahani, Katharina Boguslawski, Pawel Tecmer·Jun 11, 2026SaveLearn
Spin-Polarized Oxygen Evolution in Chiral-Molecule-Modified Plasmonic PhotoanodesPhotoelectrochemical oxygen evolution is limited not only by multi-electron charge-transfer kinetics but also by the spin constraints associated with forming triplet O2. Here, we used a hybrid…Priscila Vensaus, Milad Sabzehparvar, Fatemeh Kiani et al.·Jun 11, 2026SaveLearn
Model structures and electron transfer properties of conductive nickel-organic nanoribbons in cable bacteriaCable bacteria are multicellular bacteria capable of centimeter-scale conduction through a regular fiber network embedded in their cell envelope. The conductivity of these fibers is extremely high…Oliver Russell, Martijn A. Zwijnenburg, Filip J. R. Meysman et al.·Jun 11, 2026SaveLearn
The effect of in-phase current and temperature oscillations on the impedance of the cathode catalyst layer in a PEM fuel cellAn impedance model for the cathode catalyst layer (CCL) in a PEM fuel cell demonstrates that in-phase harmonic perturbations to the cell current density and CCL temperature lower both CCL impedance…Andrei Kulikovsky·Jun 11, 2026SaveLearn
A unified variational framework for the inverse Kohn-Sham problemThe inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Although many inversion formulations and schemes have…Nan Sheng·Jun 11, 2026SaveLearn
Imaging nanoscale photocarrier traps in solar water-splitting catalystsDefects trap photocarriers and hinder solar water splitting. The nanoscale photocarrier transport, trapping, and recombination mechanisms are usually inferred from ensemble-averaged measurements and…Levi D. Palmer, Wonseok Lee, Pushp Raj Prasad et al.·Jun 11, 2026SaveLearn
Limitations of Using BCA Codes for Modeling the Sputtering Behavior of Planetary SurfacesBinary collision approximation (BCA) codes are potentially powerful tools to simulate ion irradiation ejecta properties, such as the composition and the angular and energy distributions of the…Noah Jäggi, Adam Woodson, Paul Szabo et al.·Jun 10, 2026SaveLearn
Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum FrameworkProton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other…Wang Rui, Liu Dinghao·Jun 10, 2026SaveLearn
Fine-tuning MLIP foundation models: strategies for accuracy and transferabilityAdapting machine-learned interatomic potential (MLIP) foundation models to specialised tasks through fine-tuning is an increasingly important practice, yet systematic guidance on when and how to…Tamás Lajos Tompa, Eszter Varga-Umbrich, Ilyes Batatia et al.·Jun 10, 2026SaveLearn
From Loss Diagnosis to Rational Design: A Unified Analytical Model for Photoelectrochemical CellsPhotoelectrochemical (PEC) cells are a compelling route to solar-driven chemical energy storage and feedstock synthesis, yet their deployment is hindered by coupled losses spanning light absorption,…Ziyan Pan, Giulia Tagliabue·Jun 10, 2026SaveLearn
Transferable Machine Learning of Electronic Hamiltonians with Superposition-of-Atomic-Potentials FeaturesMachine learning (ML) of electronic Hamiltonians offers a unified route to electronic wave functions and physical observables. We introduce a Hamiltonian learning framework built on electronic…Chaoqun Zhang, Christian Venturella, Enzhi Chen et al.·Jun 10, 2026SaveLearn
Coupling of diffusion and reaction in a thin cylindrical tube: Methodological drawbacks of the Fick--Jacobs approachWe investigate a problem, that describes coupling between diffusion and reaction inside a thin circular cylindrical tube. The asymptotic solution of the posed problem is derived by means of the…Sergey D. Traytak, Timofey V. Fedoseev·Jun 10, 2026SaveLearn
Symplectic and Thermodynamically Consistent Molecular Dynamics in the Frequency DomainWe introduce Fourier integrator molecular dynamics (FIMD), a method for propagating selected vibrational motion of Hamiltonian systems stably and reversibly in time while analyzing and controlling…Kyunghoon Han, Alexandre Tkatchenko, Joshua T. Berryman·Jun 10, 2026SaveLearn
DPA4: Pushing the Accuracy-Cost Frontier of Interatomic Potentials with EMFA SO(2) ConvolutionMachine-learning interatomic potentials now approach quantum-mechanical accuracy, but the most expressive equivariant architectures are costly to evaluate, and the leading ones depend on auxiliary…Tiancheng Li, Wentao Li, Anyang Peng et al.·Jun 10, 2026SaveLearn
Spin-adapted neural network backflow for symmetry-preserving simulations of strongly correlated electronsStrongly correlated molecules often contain dense manifolds of low-lying spin states, making total-spin symmetry essential for predictive electronic-structure theory. Neural-network quantum states…Yunzhi Li, Zibo Wu, Bohan Zhang et al.·Jun 10, 2026SaveLearn
Elucidating the Size of Chemical Space with Assembly TheoryChemical space is unimaginably vast with common heuristic estimates suggesting that there are ca. 1060 'drug-like' molecules possible below a molecular mass of 500 Da. However, these…Juan Carlos Morales Parra, Keith Y Patarroyo, Abhishek Sharma et al.·Jun 9, 2026SaveLearn
Full-State and Reduced-Moment Encodings: A Representation-Level View of Equilibrium Quantum Many-Body TheoryEquilibrium quantum many-body methods differ not only in approximation, but in which information they represent explicitly. We formulate this distinction by fixing an equilibrium specification and…Nan Sheng·Jun 9, 2026SaveLearn