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Every paper Pith has read. Search by title, abstract, or pith.
967 papers in physics.chem-ph · page 8
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Adiabatic TDDFT post-pulse dipole growth is a numerical artifact
Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?
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One-body correction boosts quantum chemistry accuracy at fixed cost
Quantum resource reduction for quantum-centric supercomputing via correlated mean-field downfolding framework
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Stochastic trick cuts correlation energy scaling to O(N^4.46)
Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
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Alchemical staging order changes water chemical potential in salt water
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
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Polar molecules form multiple equilibria in orienting fields
On the existence of distinct equilibrium configurations under orienting external electric fields
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Statistical method ranks nuclear motions for molecular decay
Machine learning the non-radiative decay modes in photochemical processes
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Facet distributions flag selective alloys for CO2 hydrogenation
Selectivity- and Activity-Aware Catalyst Descriptors for CO$_2$ Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields
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Single-Hessian GWD conserves wavepacket geometry and energy
On the single-Hessian Gaussian wavepacket dynamics
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Water clusters form on wollastonite past four molecules per cell
Water adsorption on a model silicate surface: wollastonite (100)
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Positrons bind most strongly near nitrogen in five-membered rings
Many-body theory predictions of positron binding energies in five-membered heterocycles involving N, O, S and NH substituents
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Minimal auxiliary basis makes TDDFT fast enough for surface hopping
TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
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FPGA YOLOv3-Tiny system detects in 0.211 seconds
Development of embedded target detection system based on FPGA and YOLOv3-Tiny
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Solvent memory produces two-step ionic relaxation
Solvent-induced memory effects in a model electrolyte
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Agent system creates higher-accuracy on-top functionals for MC-PDFT
COF26: A new on-top functional for multiconfiguration pair-density functional theory
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Compressed circuits still recover molecular reaction rates
Variationally Compressing Quantum Circuits to Approximate Nonadiabatic Molecular Quantum Dynamics
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TDDFT geometries reach 0.1 eV accuracy for adiabatic excited-state energies
Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
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Cavity thickness changes distort apparent reaction rates
Toward Reliable Spectroscopic Analysis of Reaction Kinetics in Polaritonic Chemistry
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Irreversibility creates emergent conservation laws in reaction networks
Emergent conserved quantities via irreversibility
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ML potentials now predict accurate infrared spectra from energies alone
Polarizable atomic multipoles for learning long-range electrostatics
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Density diversity in training yields transferable ML interatomic potentials
Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentials
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Ligand ring fusion improves iridium two-photon PDT performance
Theoretical Study of Iridium-based PDT Photosensitizers for Improving Two-Photon Absorption, Triplet Lifetime and Lipophilicity through Ligand Tuning
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Variational wavefunctions compute polaron energies in real materials
A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
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Hydrodynamic model adds inertial sloshing to quantum solvation
Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
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Hamiltonian model adds inertial effects to quantum solvation dynamics
Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
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LLM agent discovers XC functional 9% better than ωB97M-V
Agentic Discovery of Exchange-Correlation Density Functionals
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Neural network automates diabatic potentials for CH2+ photodissociation
Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH$_2^+$
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Electropolymerized patterns fingerprint chemical solutions
On Electropolymerized Fingerprints and their Potential for Identification and Encryption
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Angular gausslets make atomic electron repulsion diagonal for DMRG
Angular Gausslets
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New parallel code solves large fermionic eigenvalue problems competitively
CDFCI: High-Performance Parallel Software for Many-Body Large-Scale Eigenvalue Problems
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Hydrophobic surfaces mix wall friction with flow drag for adsorbed polymers
Macromolecular tribology at flowing solid/liquid interfaces
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Path sampling loop trains accurate potentials for CO2 reactions
Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
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Symmetry beats energy when choosing QMC trials for iron-sulfur clusters
Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
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Reservoir phase reference controls steady-state entanglement
Phase-Reference Control of Steady-State Entanglement in Open Quantum Systems
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Autoencoder creates interpretable chemical kinetics model across temperatures
A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
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Pretrained kernels cut MLIP data needs by 38 percent
Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
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Pretrained kernels cut active learning data needs by 38%
Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
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2025 workshop reflections map open problems in cluster science
Reflections on future problems in cluster science
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Better trials worsen phaseless AFQMC energies in iron-sulfur clusters
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
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RaOH molecule assessed for axion dark matter detection via electron interactions
Axion electron-electron interaction in the RaOH molecule to search for Dark matter
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Knot probability in polymer films peaks at chain-size thickness
Polymer Knots in Thin Films: Thickness Dependence, Local Effects, and Stiffness
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Cubic phase pre-compensation reveals l-doubling in rotational revivals
Direct Time-Domain Observation of l-Doubling via Centrifugal-Distortion Pre-compensation
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State-specific H model matches EAST shock radiance data
State-Specific Kinetic Modeling of Atomic H for H$_2$/ He Entry Flows
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Voltage can strengthen or reverse dispersion forces
Voltage-Tunable Nonequilibrium Dispersion Interactions
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Oligothiophenes in BNNTs form heterogeneous ensembles
Liquid-phase encapsulation of $\pi$-conjugated dyes in boron nitride nanotubes: Ensemble and single-nanotube optical characterization
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Electrolyte wetting in cracks raises particle capacity 25% above uniform-flux forecasts
On the role of crack electrolyte wetting in the degradation and performance of battery active particles
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This feature article surveys architectures for forming polaritons through strong…
Strong light-matter interactions in hybrid polaritonic systems
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Cavity coupling induces two collective electron correlation phases
Cavity-mediated localization and collective electron correlation phases
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Hybrid method reaches 12,000-atom protein simulations
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
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Excitation gaps recovered from small subspaces plus sampling
Stochastic Cluster Expansion for Excited State Energies
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QFlow-SD matches UCCSD energies with far fewer qubits
Quantum Flow algorithm: quantum simulations of chemical systems using reduced quantum resources and constant depth quantum circuits