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Every paper Pith has read. Search by title, abstract, or pith.
1019 papers in physics.chem-ph · page 19
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Electric fields trigger resonances in LiF+H cross sections
Rigorous quantum calculations for atom-molecule chemical reactions in electric fields: from single to multiple partial wave regimes
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One 2-second trajectory reconstructs full folding landscape
Quantitative and Predictive Folding Models from Limited Single-Molecule Data Using Simulation-Based Inference
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Tin raises phonon chirality in 2D perovskites but not angular momentum
Impact of Metal Cation on Chiral Properties of 2D Halide Perovskites
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Parallel method speeds up athermal quasistatic simulations 2-6x
Parallel athermal quasistatic deformation stepping of molecular systems
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Ensemble TDDFT merges TDDFT with ensemble DFT
Ensemble Time-Dependent Density Functional Theory
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Coherent states replace GBS for some molecular spectra
Bridging chemistry and Gaussian boson sampling: A photonic hierarchy of approximations for molecular vibronic spectra
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LLM proposes additives that enhance perovskite solar cell stability
Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design
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Four-beam light trap works for absorbing and clear particles
Trapping absorbing and non-absorbing aqueous particle using a universal 4-arm Laguerre-Gaussian mode light trap
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Accelerated PIMC reaches chemical accuracy for 1000 electrons
Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
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Machine learning finds diatomic molecule with largest dipole moment
What is the diatomic molecule with the largest dipole moment?
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Iterative sampling and nets yield accurate committors
Understanding Reaction Mechanisms from Start to Finish
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CAP inside GW yields resonance positions and widths
Complex Absorbing Potential Green's Function Methods for Resonances
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Analytic nuclear gradients derived for BSE@G0W0 excitations
Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
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TDA matches full TDDFT for transition-metal core spectra
Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systems
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Polymer films expose distinct ferroelectric loops in barium titanate nanocrystals by size
Nonlinear ferroelectric characteristics of barium titanate nanocrystals determined via a polymer nanocomposite approach
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High fields flip some particle dipoles
Electric field-induced clustering in nanocomposite films of highly polarizable inclusions
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Split exact exchange reduces self-interaction errors in oxides
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
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Quantum embedding brings free energies within reach for large biomolecules
How to use quantum computers for biomolecular free energies
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Piezoelectric response in PVDF comes mainly from amorphous chains
Challenges and opportunities in piezoelectric polymers: Effect of oriented amorphous fraction in ferroelectric semicrystalline polymers
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Fe doping widens CdSe band gap to 1.92 eV at 25% Fe
Ab initio calculation of electronic band structure of Cd$_{1-x}$Fe$_x$Se
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Ryugu organics show aliphatic and NHx signatures from nebula or asteroid fluids
The molecular chemistry of nanoscale organic matter in asteroid Ryugu
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Neural functional surpasses hybrid DFT at semi-local cost
Accurate and scalable exchange-correlation with deep learning
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Newton optimization solves MCSCF at basis set limit for two electrons
Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
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Database provides 1489 accurate excitation energies
The QUEST Database of Highly-Accurate Excitation Energies
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Quantum-inspired decimation makes high-dimensional integrals polynomial
The Integral Decimation Method for Quantum Dynamics and Statistical Mechanics
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Periodic table layout uses pairs of squares to fit orbital counts
"Pairs of Squares" Periodic Table
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Partial 1RDM data yields explicit ensemble N-representability via Horn problem
Refining ensemble $N$-representability of one-body density matrices from partial information
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Transcorrelated DMRG cuts Hubbard energy errors 3-17 times
Scaling up the transcorrelated density matrix renormalization group
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Temperature strengthens superradiance in polaritonic molecular aggregates
Polaron-Polariton Assisted Thermally Activated Superradiance
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Quantum noise blocks VQE from accurate molecular energies
Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE
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Machine learning spots candidates to block bacterial drug pumps
Revolutionising Antibacterial Warfare: Machine Learning and Molecular Dynamics Unveiling Potential Gram-Negative Bacteria Inhibitors
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LLMs plan multi-step molecule synthesis routes
LLM-Augmented Chemical Synthesis and Design Decision Programs
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Wall electrons join ionic current in AC nanochannels
Electron-electrolyte coupling in AC transport through nanofluidic channels
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FHI-aims advances precise free-energy calculations across material scales
Roadmap on Advancements of the FHI-aims Software Package
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Dephasing slows polariton displacement below group velocity
Mapping molecular polariton transport via pump-probe microscopy
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Tweaked LNA models non-linear population dynamics long-term
Simulating stochastic population dynamics: The Linear Noise Approximation can capture non-linear phenomena
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Bond formation spikes quantum magic in molecules
Are Molecules Magical? Non-Stabilizerness in Molecular Bonding
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VQE protocol reduces measurements 30-80% for molecules
State Specific Measurement Protocols for the Variational Quantum Eigensolver
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Double resonance assigns 17 vibrational states in glycidaldehyde
Leveraging MMW-MMW Double Resonance Spectroscopy to Understand the Pure Rotational Spectrum of Glycidaldehyde and 17 of Its Vibrationally Excited States
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Three-term recurrences give precise eigenvalues for spheroidal waves
Generalized spheroidal wave equation for real and complex valued parameters. An algorithm based on the analytic derivatives for the eigenvalues
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Simulations reveal proton slingshot mechanism in solid acids
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
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Few hundred non-orthogonal determinants match CCSD(T) energies
Precise Quantum Chemistry calculations with few Slater Determinants
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TBSCI scales diagonalization to 2.6 trillion determinants on Fugaku
A Scalable Diagonalization Framework for Tensor-Product Bitstring Selected Configuration Interaction
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Uncontracting basis on quantum proton reaches 0.1 kcal/mol PA accuracy at aug-pc-3
Reaching precise proton affinities in non-Born-Oppenheimer calculations
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Hydrocarbon layer sets stable copper wetting
Influence of Chemistry and Topography on the Wettability of Copper
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Twin-space mapping produces exact open quantum dynamics
Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum Systems
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Tree model accelerates protein simulations 10,000-fold
Towards a Universal Foundation Model for Protein Dynamics: A Multi-Chain Tree-Structured Framework with Transformer Propagators
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Entangled photons yield 2D fluorescence spectra with single detectors
Two-dimensional fluorescence spectroscopy with quantum entangled photons and time- and frequency-resolved two-photon coincidence detection
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Voltage polarity dictates ionic clustering in WiSE double layers
Ionic Associations and Hydration in the Electrical Double Layer of Water-in-Salt Electrolytes
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Antisymmetric TPFs require exponentially many terms with dimension
Lower Bound on the Representation Complexity of Antisymmetric Tensor Product Functions