physics.chem-ph

The Origin of the Dynamical Quantum Non-locality

This paper rigorously establishes that dynamical quantum non-locality originates from the superposition principle by proving that the Wigner propagator reduces to its classical counterpart if and only if the Hamiltonian is at most quadratic, and introduces a measurable signed divergence $\mathcal{D}(t)$ that unifies the understanding of five distinct quantum phenomena ranging from non-local games to metrological gains.

Asymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation

This paper demonstrates a quantum simulator using a driven Kerr parametric oscillator to create a tunable asymmetric double-well potential, revealing counter-intuitive effects where weak asymmetry suppresses activation rates and resonance widths oscillate with well parameters, thereby paving the way for analog simulations of chemical reactions like proton transfer.

How to use quantum computers for biomolecular free energies

Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations

This paper introduces a modal backflow neural quantum state ansatz combined with a selected-configuration scheme and vibrational self-consistent field pretraining to efficiently solve anharmonic vibrational problems, achieving spectroscopically accurate results for both artificial and ab initio Hamiltonians.

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory

This paper reports an efficient, parallelized, spin-free implementation of the renormalized internally-contracted multireference coupled cluster with singles and doubles (RIC-MRCCSD) method within the ORCA software suite, which achieves computational costs comparable to single-reference CCSD while avoiding high-order reduced density matrices and demonstrating both scalability to large systems and accuracy comparable to various perturbation theories.

N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics

This paper introduces an n-mode quantized framework for general high-dimensional vibronic Hamiltonians that enables accurate simulation of complex photochemical dynamics, such as those in maleimide, using the density matrix renormalization group algorithm.

Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design

This study demonstrates that while Hartree-Fock and various density functional theory methods exhibit moderate absolute errors in predicting molecular first hyperpolarizability, their consistent preservation of perfect pairwise rankings across diverse functional and basis set combinations validates their utility as computationally efficient fitness functions for evolutionary molecular design.

KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva

The paper introduces KinetiDiff, a structure-based framework that integrates geometry-complete diffusion with real-time AutoDock Vina gradient guidance to successfully generate potent, synthetically accessible, and diverse de novo inhibitors for the ACVR1 kinase target in Fibrodysplasia Ossificans Progressiva, outperforming both neural proxy and unguided approaches.

Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics

This study demonstrates that coupling molecules to a quantum-magnetic cavity field can fundamentally alter their potential energy surfaces, inducing metastability, inverting spin gaps, and stabilizing symmetric geometries in open-shell rings by suppressing Jahn-Teller distortions, thereby offering a new pathway for cavity-engineered chemistry beyond the long-wavelength approximation.

Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical Environments

This paper introduces a chaos-diagnostic framework combining multireference electronic structure theory, Adiabatic Gauge Potentials, and Random Matrix Theory to demonstrate how quantum chaos suppression at transition states enhances proton-transfer tunneling in ultracold astrophysical environments, thereby offering a new metric for refining ion-molecule reaction models in planetary atmospheres.