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1016 papers in physics.chem-ph · page 18
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RIC-MRCCSD cost stays between RHF-CCSD and UHF-CCSD up to CAS(14,14)
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
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Low-valent Al, Ga, In fragments act as neutral L-type ligands
Group 13 Metals as L-Type Ligands for Transition Metals
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Neural backflow computes accurate anharmonic vibrational spectra
Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations
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Nodal constraint isolates static correlation
From Wavefunction Sign Structure to Static Correlation
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Neural net retrieves molecule shapes from explosion momenta
Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion Imaging
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One quantum model yields both Marcus decrease and Rehm-Weller saturation
Resolving the Marcus-Rehm-Weller Paradox in Electron Transfer
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Ensemble teacher predictions stabilize coarse-grained force fields
Knowledge Distillation of Noisy Force Labels for Improved Coarse-Grained Force Fields
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Two universal parameters model molecular repulsion accurately
A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
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NMR spectrum mirrors when frequencies and J-matrix are both symmetric
On the Connection of High-Resolution NMR Spectrum Mirror Symmetry With Spin System Properties
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Moment equations predict detectable tunneling thresholds
Dynamical system analysis of quantum tunneling in an asymmetric double-well potential
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Modified EOM-CCD yields analytic G0W0 nuclear gradients
Analytic $G_0W_0$ gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
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Clusters modeled as single species highlight thermal diffusion
Modeling formation and transport of clusters at high temperature and pressure gradients by implying partial chemical equilibrium
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Training on alchemical derivatives yields accurate solvation free energies
Extending machine learning model for implicit solvation to free energy calculations
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QROM method simulates 12-atom molecules with under 300 qubits
Simulating high-accuracy nuclear motion Hamiltonians using discrete variable representation and Walsh-Hadamard QROM on fault-tolerant quantum computers
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MIST models match SOTA on 400+ chemical properties and predict scents
Foundation Models for Discovery and Exploration in Chemical Space
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Strong-field TDDFT now handles double-excitation states
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
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Extended phase space enables symplectic integration for electrons
Extended phase-space symplectic integration for electron dynamics
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PECD signals up to 7% in heavy chiral organometallic
Photoelectron Spectroscopy and Circular Dichroism of an Open-Shell Organometallic Camphor Complex
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Nanophotonics boosts SHG signals over 100-fold at solid-liquid interfaces
Revealing Light-Driven Dynamics at Nanostructured Solid-Liquid Interfaces with In-Situ SHG
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Perfect pairing emerges as eigenvector of reduced BCS Hamiltonian
Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
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Imaginary-time mapping speeds TDDFT by up to 10x
Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
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Pt complex shows enhanced parity violation in vibrations
Chiral Pt(Me-BPCH): Synthesis and theoretical investigation of parity violation sensitivity
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New weights fix bias in GMTKN55 benchmark scores
WTMAD-4: A Fair Weighting Scheme for GMTKN55
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New ion parameters sharpen solvation model accuracy for DNA
Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
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Matrix product states deliver exact spin decoherence dynamics
Numerically exact quantum dynamics with tensor networks: Predicting the decoherence of interacting spin systems
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Quantum computers target reaction dynamics beyond ground states
Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
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Unitary map reduces Hamiltonian to seniority-zero space
Seniority-zero Linear Canonical Transformation Theory
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Chiral ZnIn2S4 photocatalyst yields acetic acid from CO2 at record selectivity
Spin-polarized chiral ZnIn2S4 for targeted solar-driven CO2 reduction to acetic acid
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Non-diagonalizable pseudomodes create new spectral density terms
Subtleties in the pseudomodes formalism
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Interference patterns track shifting exciton paths in single complexes
Fluorescence-detected Wavepacket Interferometry reveals time-varying Exciton Relaxation Pathways in single Light-Harvesting Complexes
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Pre-training on force fields yields stable ML potentials for dynamics
Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
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New parameters quantify point-group symmetry order continuously
Quantifying Local Point-Group-Symmetry Order in Complex Particle Systems
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Moments method gives dipole of water to 2% accuracy on quantum hardware
Moments-based quantum computation of the electric dipole moment of molecular systems
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Hybrid method finds glycolic acid geometry with fewer qubits
Large-scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing
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Algorithm antisymmetrizes fermions using O(η²√N) T-gates
Recursive algorithm for constructing antisymmetric fermionic states in first quantization mapping
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Local diabatic method converges faster for strong couplings
Exponential convergence of the local diabatic representation for nonadiabatic models
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Ratio of diagnostic changes predicts post-CCSD(T) needs
Toward an affordable density-based measure for the quality of a coupled cluster calculation
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Parquet equations balance all scattering channels beyond GW
Parquet theory for molecular systems: Formalism and static kernel parquet approximation
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Fixed positivity level bounds entanglement complexity polynomially
Entanglement Complexity in Many-body Systems from Positivity Scaling Laws
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HI stretches stiff polymers less but elastic ones more in turbulence
How hydrodynamic interactions alter polymer stretching in turbulence
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Rank-reduced EOM-CCSDT reaches N^6 scaling with small added error
Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
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UV light births hydrated electrons by exciting water bond defects
The Photochemical Birth of the Hydrated Electron in Liquid Water
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Divide-and-conquer scales quantum docking to 585-node graphs
A Scalable Heuristic for Molecular Docking on Neutral-Atom Quantum Processors
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Model optimizes reservoir computing by matching inputs to molecular kinetics
A General Molecular-Scale Dynamic Memristor Model Based on Non-equilibrium Charge Transport Kinetics and Its Information Processing Capability in Reservoir Computing
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Intercalated water cancels graphene wetting signals
Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamics
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Boron superatoms predicted to superconduct at 42 K
Ambient-Pressure Superconductivity from Boron Icosahedral Superatoms
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10-electron rule extends to single-atom catalysts on 3d metals
Quantum Many-Body Simulations of Catalytic Metal Surfaces
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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