General & Applied Physics · Physics & Astronomy
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The newest papers in Chemical Physics that ReadSearch has read, newest first. Each links to its own page, with its authors, date, where it was published and the original.
160 papers, from 4 September 2026 to 5 November 2026: 160 arXiv preprints.
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Newest papers, page 7
Computing electron overlap integrals for Gausslet orbitals on cubic lattices
Gausslet orbitals on a cubic lattice, introduced in [Steven R. White, J. Chem.From Wavefunction Regularity to Eigenvector Conditioning: Accuracy--Cost Trade-offs of Quantum Algorithms for Non-Hermitian Transcorrelated Hamiltonians
The electron--electron Coulomb singularity forces cusp structure in electronic wavefunctions.Smart Machine Learning for Solving the Full Electron-Nuclear Schrödinger Equation with a Quantum-Chemically Inspired Wavefunction Ansatz
Directly solving the full electron-nuclear Schrödinger equation remains one of the grand challenges in quantum mechanics.Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces
We present Smite, a Python toolkit for quasiclassical trajectory (QCT) simulations of reactive and inelastic bimolecular collisions, unimolecular dynamics, and molecular collisions with finite…Quantum oblique eigenprojection
Every square matrix decomposes its underlying Hilbert space into generalized, nonorthogonal eigensubspaces.Electronic Symmetry and Femtosecond Coherence Dynamics of Renner-Teller-Mixed Neutral Vibronic States in Carbon Dioxide
When non-adiabatic coupling mixes electronic states of a molecule, vibronic states of different electronic symmetry become interleaved across the same spectral region.Minimal building blocks for molecular quantum circuits with exact spin symmetry
Preserving particle number and spin helps quantum circuits target molecular electronic states, but does not guarantee access to every state with the required quantum numbers.Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization
Second-quantized neural-network quantum states have achieved accurate molecular energies, but extending them across molecular geometries requires a shared representation of the geometry-dependent…Input-output formulation of quantum light spectroscopy
We develop an input-output formulation of quantum light spectroscopy (QLS) by combining the input-output theory, commonly used in quantum optics, with the perturbative expansion method for nonlinear…Normal-ordered perturbative expansion for matter systems interacting with continuous-mode quantum photon fields
We develop a normal-ordered perturbative expansion method to compute the reduced dynamics of a matter system interacting with a general continuous-mode photon field state.Native implementation of the machine-learned Skala exchange-correlation functional in CP2K: Unified one-centre reconstruction for molecular and condensed-phase calculations
We implement the machine-learned Skala exchange-correlation (XC) functional natively in CP2K using its Gaussian and plane-wave (GPW) and Gaussian and augmented-plane-wave (GAPW) methods.Improving the Stability of the Hierarchical Equations of Motion for Open Quantum Systems with Strong Coupling to Structured Bosonic Baths
The hierarchical equations of motion (HEOM) approach is one of the most powerful methods avail- able to simulate the dynamics of open quantum systems.A partially linearized mapping approach to surface hopping (MASH-PLDM) for nonadiabatic dynamics and nonlinear spectroscopy
We derive a partially linearized version of the mapping approach to surface hopping (MASH) that provides a new method for simulating nonadiabatic dynamics in molecular systems.Quantifying Teleportation Overhead in Distributed Unitary Coupled-Cluster Ansätze
Distributed quantum computing (DQC) has been proposed as a way to scale quantum algorithms for practical applications beyond monolithic quantum processor architectures.Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
We present a first-quantization, all-electron, full-potential Kohn-Sham density functional theory method for quantum computers, based on a classically optimized quantum-circuit eigensolver for the…Reduced scaling implementation of the coupled cluster-based static embedding method, MPCC with density fitting
An improved algorithm to implement our previously proposed static quantum embedding method MPCC (J.Active-Space Quantum Simulation of N$_2$ Hydrogenation at a Ru Single-Atom Site on Ru(0001)
Selective activation of dinitrogen (N$_2$) under mild conditions is difficult: N$\equiv$N is one of the strongest bonds in chemistry, and most heterogeneous catalysts capable of breaking it require…Multivariate conformal uncertainty propagation in multitask atomistic simulation: Successes and pitfalls
Machine learning has become the standard tool for the design of interatomic potentials which balance efficiency and accuracy, but uncertainty quantification remains an open problem.Scaling Density Functional Theory with Gaussian Splatting
Density functional theory (DFT) strikes a practical balance between accuracy and computational cost in many problems of computational chemistry and materials science.Response-state Learning for Transferable Vibrational Spectroscopic Characterization with Electron Prior
Vibrational spectral prediction can become inaccurate when localized stereoelectronic environments perturb intermediate response states and high-risk response units dominate characteristic spectral…
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