physics.chem-ph

Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent $GW$ Reference on the Matsubara Frequency Axis

The paper introduces "BSE@sc$GW$," a new Bethe-Salpeter equation solver that improves excitation energy accuracy for small molecules by combining a self-consistent $GW$ single-particle reference with a dynamical correction to the screening effects via a plasmon-pole model.

Performance of Quadrupole Mass Filter with Tapered and Flared Geometry

This paper investigates how small inward or outward tilting of quadrupole mass filter rods affects ion stability and performance, demonstrating through simulations that such geometric deviations generally degrade mass resolution when operating at constant peak transmission.

Dynamic Moiré Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides

This paper presents a machine-learning-enhanced workflow to demonstrate how lattice dynamics and structural relaxation deepen moiré potentials in large-scale twisted $\text{WS}_2$ supercells, thereby facilitating robust Wigner crystallization and emergent correlated electronic states.

DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory

DeepHartree is a Poisson-coupled, E(3)-equivariant neural field that accelerates density functional theory by replacing computationally expensive analytical integrals with near-linear $\mathcal{O}(N)$ numerical inference, enabling scalable and transferable predictions of electron densities and Hartree potentials for large molecular systems.

Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents

This paper presents a multiscale computational strategy that combines molecular dynamics and quantum energy decomposition to explain and predict the selectivity of hydrophobic eutectic solvents for pollutant extraction, specifically identifying how cooperative hydrogen bonding, dispersion, and polarization drive solute partitioning.

Pressure-Temperature Phase Diagram and $\lambda$-Transition in Liquid Sulfur

Using machine-learned molecular dynamics simulations, this study provides a microscopic explanation of sulfur's $\lambda$-transition by demonstrating how temperature-induced formation of non-S$_8$ rings triggers polymerization, ultimately mapping a pressure-temperature phase diagram that reveals a critical point where polymerization merges with the melting line.

How the Hahn-Banach Theorem Sheds Bright Light on Fundamental Questions in Classical Thermodynamics

This paper explores the mathematical connection between the Hahn-Banach Theorem and the Second Law of Thermodynamics, demonstrating how the theorem guarantees the existence of entropy and temperature functions for any material state while establishing that their uniqueness depends on the reachability of states via reversible processes.

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