计算化学预印本 · 50 条

数据快照日期 2026-10-27。只列标题、来源与短摘要，阅读全文请访问原站。也可以回到 统一搜索 按关键词筛选，或用 AI 助手带出处地提问。

physics.chem-ph 21

• An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical SystemsarXiv 化学物理 · 2026-10-26

  This work presents an ab initio quantum-chemistry-based one-bin, three-temperature (1-bin 3T) model for non-equilibrium thermochemistry of homogeneous chemical systems in their el…

• Lanthanide Crystal Field Theory in the J-Mixing Regime: $f^n$ ConfigurationsarXiv 化学物理 · 2026-10-26

  The low-energy sector of the lanthanide $f^n$ shell is to first approximation governed by the interplay of three interactions: Coulomb repulsion, spin-same-orbit coupling and the …

• A Density-Matrix Formulation of Vibrational Circular Dichroism Spectra for Møller-Plesset and Configuration Interaction MethodsarXiv 化学物理 · 2026-10-26

  We reformulate the overlap of wave-function derivatives that defines the atomic axial tensors (AATs) and velocity-gauge atomic polar tensors (VG-APTs) used to compute vibrational …

• State-specific perturbation theory for configuration interaction singles: Theoretical analysis, benchmarks, and improvement with size-intensive level shiftsarXiv 化学物理 · 2026-10-26

  We recently proposed a state-specific second-order perturbation theory based on the configuration interaction singles (CIS) state, termed CIS(2). Here, we clarify its theoretical …

• Preparing State-Selected Molecular Beams with high Efficiency using Quantum Cascade LasersarXiv 化学物理 · 2026-10-26

  We demonstrate the ro-vibrational state-selective preparation of CO molecules ($v$ = 0, J = 0 $\rightarrow$ $v$ = 1, J = 1) in an internally cold molecular beam using a continuous…

• Methyl radicals dynamics on (100)--(2x1):H diamond surfaces based on refined variational transition state calculations of gas-surface reaction rate coefficientsarXiv 化学物理 · 2026-10-25

  Theoretical modelling of diamond growth should ideally provide estimates of the growth rate depending on experimental conditions. To that end, a description of all possible reacti…

• Second order N-Electron Valence state Perturbation Theory for polaritonic systemsarXiv 化学物理 · 2026-10-25

  Molecules strongly coupled to optical cavities often show multi-configurational character, which the cavity can enhance by mixing electronic states. Describing them accurately req…

• Relativistic Cavity Quantum Electrodynamical Algebraic Diagrammatic Construction Method for Strong Light-Matter CouplingarXiv 化学物理 · 2026-10-24

  We present the relativistic four-component implementation of cavity quantum electrodynamical algebraic diagrammatic construction theory at second order (4c-QED-EE-ADC(2)) for the …

• Cavity Loss in QED Coupled-Cluster Theory: Polariton Linewidths, Driven Steady States, and the Rabi SplittingarXiv 化学物理 · 2026-10-23

  Molecular polariton experiments are performed in lossy cavities, whereas correlated ab initio polariton theory has been developed almost entirely for lossless cavities. In this wo…

• Single-molecule cold chemistry: Isotopic branching ratios of the $\mathrm{H_2O^+ + HD}$ reaction at cryogenic temperaturesarXiv 化学物理 · 2026-10-23

  Isotopic branching in ion-molecule reactions influences interstellar deuterium fractionation, yet its dynamics remain poorly understood for many important systems at astrophysical…

• Low-variance estimators for nuclear quantum mean forcesarXiv 化学物理 · 2026-10-23

  Quantum nuclear effects on the statistical properties of position-dependent operators can be rigorously captured by molecular dynamics on the learnt potential of mean force of a s…

• Quantifying the effect of heavy-atom only augmented basis sets for the calculation of non-covalent interactionsarXiv 化学物理 · 2026-10-23

  Truncating the basis set is a straightforward way of reducing the computational cost of a calculation, often done by augmenting only the non-hydrogen atoms with diffuse functions.…

• PULSES: multi-agent AI for autonomous excited-state model building and dynamicsarXiv 化学物理 · 2026-10-23

  Simulating molecular excited-state processes requires resolving electronic and nuclear dynamics, but the cost of direct quantum-chemical calculations limits accessible system size…

• Zero photoemission from icosahedral superatomsarXiv 化学物理 · 2026-10-23

  Photoemission is expected to occur when the photon energy exceeds the binding energy of an electron, with the photoemission yield generally remaining non-zero above this threshold…

• Unifying Time-Independent and Time-Dependent Franck--Condon Pictures in Quantum Mechanochemistry via the Linear Coupling ApproximationarXiv 化学物理 · 2026-10-22

  Quantum chemistry has achieved impressive results in modeling and interpreting mechanochemical transformations at the molecular level. An essential question, the time profile of f…

• Multireference Polarizable Embedding for Core-Level Spectroscopy in Aqueous Solution: XPS and XAS of GlycinearXiv 化学物理 · 2026-10-22

  Core-level spectra in solution are governed by the interplay of core-hole relaxation, electron correlation, specific solute--solvent interactions, and environmental polarization. …

• Precise Determination of Electric Dipole Polarizabilities of Sr Clock States Using Linear-Response and Equation-of-Motion Relativistic Coupled-Cluster MethodsarXiv 化学物理 · 2026-10-22

  We present accurate values of the electric dipole polarizabilities ($α$) of the ground and excited states of Sr using four-component relativistic coupled-cluster (RCC) theory with…

• Unconstrained learning of equivariant atomistic propertiesarXiv 化学物理 · 2026-10-22

  Machine-learned interatomic potentials based on graph neural networks (GNNs) have made first-principles accuracy routine for the potential energy surface (PES). Their backbones, o…

• Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions: Transferability of Machine-Learning Interatomic Potentials and Speciation Sensitivity of EXAFSarXiv 化学物理 · 2026-10-21

  Predicting speciation in concentrated electrolytes requires accurate ion interactions and adequate sampling of slowly interconverting coordination environments. We combine Zn K-ed…

• Synthetic Stochastic Time Series from Generative ModelsarXiv 化学物理 · 2026-10-21

  Obtaining statistically converged time-series data represents a fundamental challenge in computational chemistry, where sampling is constrained by the prohibitive computational co…

• QuDPy-FDGF: A Python-Based Tool for Computing Ultrafast Nonlinear Optical Responses Using Frequency Domain Green's FunctionsarXiv 化学物理 · 2026-10-21

  We present QuDPy-FDGF, an open-source Python framework that evaluates Liouville-space pathways as hybrid chains of time propagators and frequency-domain Green's functions. Frequen…

cond-mat.mtrl-sci 5

• Pulsed Laser Deposition of Ferroelectric SrTiO3 Shells Enables Polarization-Controlled Charge Separation in TiO2 PhotoanodearXiv 化学物理 · 2026-10-26

  Ferroelectric polarization offers a powerful route to govern the interfacial charge separation in photoelectrodes; however, chemically converted ferroelectric shells lack sub-nano…

• Harnessing Electrostructural Bistability to Control Defects in Polarizable MaterialsarXiv 化学物理 · 2026-10-24

  Structural defects are central to the functionalities of materials. However, conventional approaches to defect control are often slow and imprecise. This work identifies and chara…

• CO2-Induced Shifts in the Confined Phase Transformation of CH4 in Metal-Organic FrameworksarXiv 化学物理 · 2026-10-23

  A sharp increase in gas uptake over a narrow pressure range can occur for fluids confined in nanoporous materials such as metal-organic frameworks (MOFs), reflecting a transformat…

• Strontium Titanate Capping Layers as Kinetic Regulators of Redox Phase Transitions in Oxide HeterostructuresarXiv 化学物理 · 2026-10-22

  Oxide capping layers are widely used to protect and stabilize thin-film heterostructures, yet their role in governing phase-transition kinetics remains largely unexplored. Here, w…

• Nonadiabatic vibrational dynamics of CO on Pt(111) studied with first-principles many-body perturbation theoryarXiv 化学物理 · 2026-10-22

  We investigate the nonequilibrium vibrational dynamics of CO adsorbed on Pt(111), a prototypical adsorbate-surface system for ultrafast vibrational spectroscopy, using a first-pri…

physics.optics 1

• Why Emission Spectral Profile of Diverse Fluoro-phores Look Alike with Thick Polymer Overlayers?arXiv 化学物理 · 2026-10-26

  Fluorescence from fluorophore-polymer overlayers reflects an interplay between molecular photo-physics and thickness dependent optical propagation. Combining spectrally resolved s…

physics.comp-ph 10

• Towards Exact Multidimensional Fluxes: A Structure-Preserving Data-Informed Framework for Riemann SolversarXiv 化学物理 · 2026-10-26

  Finite-volume and discontinuous Galerkin methods update cells using the space-time flux integral over their faces, which typically depends on the solutions to local Riemann proble…

• A GPU-efficient local ADER finite-difference method for compressible-flow DNSarXiv 化学物理 · 2026-10-25

  Algorithm design tailored to graphics processing units (GPUs) can substantially improve the efficiency of computational fluid dynamics (CFD) simulations. Efforts to adapt CFD solv…

• kstress: a LAMMPS package for calculating the 2D wavevector-dependent stress tensor and its anisotropy in amorphous solidsarXiv 化学物理 · 2026-10-25

  The stress tensor resolved in wavevector $\qvec$ and time $t$, $σ_{αβ}(\qvec,t)$, gives access to the elastic moduli of amorphous solids as a function of the probed length scale, …

• Two-dimensional framework for modeling load transfer in nanocomposites with thin, stiff, and prestressed reinforcementsarXiv 化学物理 · 2026-10-25

  This paper presents a novel framework for simulating load-transfer mechanisms in nanocomposites reinforced by thin, stiff, and prestressed reinforcements, such as, e.g., nanosheet…

• A Differentiable Framework for Inverse Identification of Heterogeneous Cohesive LawsarXiv 化学物理 · 2026-10-24

  This work develops a differentiable finite element framework based on an intrinsic cohesive-zone formulation for identifying traction-separation laws from global force-displacemen…

• A neural accelerated surface-roughness-based Discrete Element Method (SR-DEM) for modeling granular systemsarXiv 化学物理 · 2026-10-23

  The Discrete Element Method (DEM) is an indispensable tool for modeling and understanding the basic mechanical behaviors of (dry) granular media, a class of disordered material sy…

• Autonomous atomistic-continuum coupling through uncertainty-aware active learningarXiv 化学物理 · 2026-10-23

  We develop an uncertainty-aware surrogate modeling approach for coupling an atomistic kinetic Monte Carlo (KMC) surface-chemistry solver with a continuum multi-species fluid dynam…

• CoPiT: A conditional Position-induced Transformer for aerodynamic field prediction on unstructured meshesarXiv 化学物理 · 2026-10-23

  High-fidelity Reynolds-averaged Navier--Stokes (RANS) simulations remain a standard tool for aerodynamic analysis, yet each solve on an unstructured mesh is computationally expens…

• Coherent axion electrodynamics in OSIRIS: a counter-propagating axion-photon parametric instabilityarXiv 化学物理 · 2026-10-23

  We present a coherent axion-electrodynamics extension of the OSIRIS particle-in-cell code and use it to identify and benchmark a parametric axion-photon instability supported by t…

• Anchored HLLD: A Riemann solver for a hypoelastic diffuse-interface model of compressible fluid-solid interactionarXiv 化学物理 · 2026-10-22

  We present an HLLD Riemann solver for a multicomponent hypoelastic diffuse-interface model of compressible fluid-solid interaction, with no separately computed interface and a dev…

cond-mat.dis-nn 1

• Symmetry-driven in-situ physical adjoint computing beyond reciprocityarXiv 化学物理 · 2026-10-25

  Nonreciprocity enriches wave control and information processing through directional transport, yet challenges conventional in-situ physical adjoint optimization, which relies on r…

math-ph 3

• V-Representability Beyond Singular Times in Time-Dependent Density Functional Theory: The Hubbard Dimer CasearXiv 化学物理 · 2026-10-24

  We study the global $V$-representability problem in time-dependent density functional theory (TDDFT) for the two-particle Hubbard dimer model in the spin-singlet sector. In partic…

• A non-equilibrium thermodynamics formulation of shear set-points in adaptively remodeling vascular networksarXiv 化学物理 · 2026-10-23

  Blood vessels remodel in response to wall shear stress while the network operates under a metabolic maintenance budget. For a power-law maintenance cost, minimizing dissipation at…

• A sharp gradient-corrected Lieb--Thirring inequality in one dimension with applications to density functional theoryarXiv 化学物理 · 2026-10-22

  We first prove a sharp Lieb-Thirring inequality with semi-classical constant and gradient correction in one dimension. In the periodic setting, the corresponding inequality also i…

quant-ph 2

• Efficient Block Encodings of Vibrational HamiltoniansarXiv 化学物理 · 2026-10-24

  Simulation of molecular vibrations is emerging as a promising application of quantum computing in quantum chemistry. In this work, we develop new strategies for block-encoding the…

• QuantumBilliards.jl: An extensible, user friendly, high-performance Julia library for the large scale computation of spectra and eigenstates of quantum billiards and related problemsarXiv 化学物理 · 2026-10-23

  We present QuantumBilliards.jl, an open-source Julia library providing a suite of numerical solvers for the two-dimensional interior Helmholtz eigenproblem with Dirichlet boundary…

cs.SI 1

• Resource competition and survival for random walkers on complex networksarXiv 化学物理 · 2026-10-24

  We consider the problem of $W$ random walkers on a complex network where each walker requires an amount $θ$ of resource at each time to survive. Resource is stochastically produce…

physics.atom-ph 1

• A classical trajectory method for diatom-atom-atom ternary association reactionsarXiv 化学物理 · 2026-10-23

  We introduce a classical trajectory method for calculating direct diatom-atom-atom ternary association re- action rates that incorporates the rotational degrees of freedom of the …

math.AP 1

• Localized Hybrid Analytical-Finite-Element Thermal Modeling for Laser Powder Bed FusionarXiv 化学物理 · 2026-10-23

  Hybrid analytical--finite-element methods support scan-resolved, part-scale thermal simulation of laser powder bed fusion, but their analytical evaluation cost grows as scan-line …

physics.flu-dyn 2

• Compression of turbulent flow data through an extended space-time correlation: certification against the modal energy budgetarXiv 化学物理 · 2026-10-23

  The fidelity of direct numerical simulation now outpaces the storage and data-movement capacity available for the resulting fields. We present an open, distributed, GPU-accelerate…

• A Universal Constitutive Relation for Static Droplet RetentionarXiv 化学物理 · 2026-10-22

  Under applied forcing, static droplet retention is accompanied by contact angle asymmetry, with unequal apparent contact angles on opposite sides. Yet, the relation between the as…

cond-mat.soft 1

• Strain Waves Generate Compression and Trigger Buckling in Active PolymersarXiv 化学物理 · 2026-10-22

  Chemical reactions can sustain polymer motion without necessarily generating the compression required for buckling. Theory and simulations show that tension-dependent chemical tra…

cs.LG 1

• Wavenumber-Aware Deep Learning for Robust Analysis of Raman SpectraarXiv 化学物理 · 2026-10-22

  Machine-learning models for spectroscopy usually treat a spectrum as a fixed-grid intensity vector, leaving the physical coordinate implicit in the array index. Such models are ti…

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