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Every paper Pith has read. Search by title, abstract, or pith.
956 papers in physics.chem-ph · page 5
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Symmetry inverts bright-dark ordering in LH2 crystal
Collective Emission in LH2 Assembly Beyond the Point-Dipole Approximation
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Machine learning separates tunneling factor from KIE signals
Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects
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Relaxation-extended MSM DFT matches LiH curve at avoided crossing
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH
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Mixture models mask non-ideal errors with overall accuracy
A Systematic Evaluation of Molecular Mixture Behavior Prediction
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Model learns CCSD T and Λ amplitudes for energies and properties
M\=oLe-{\Lambda}: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties
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Forces between atoms keep growing scatter in bigger molecules
How Atoms Interact Within Molecules
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RevPBE-D3 water simulations vary over 20% in diffusion until converged
How reproducible are first-principles simulations of liquid water?
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Block tensor method reduces PT2 to O(N^3) scaling
Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2
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AI agent spots its own design flaw and fixes it with a new molecule
Closed-Loop Molecular Design with Calibrated Deference
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ML potential matches DFT ranking accuracy on crystal structures
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
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Coherence time lowers Holevo bound by up to 5.8% in optical signals
Security Metrics for Nonlinear Optical Light Sources from Interferometric Field Reconstruction
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Plane-wave ROKS matches TDDFT excitations to 30 meV on molecules
Excited States from Restricted Open Shell Plane-Wave DFT
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Approximate symmetries boost ML scaling for molecules
Approximate Label Symmetries Improve Data Scaling
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Differentiable search yields VQE circuits with higher accuracy and fewer CNOTs
Automated Unitary Coupled Cluster Circuit Design via Differentiable Quantum Architecture Search
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MASH best matches full quantum exciton cooling in CdSe nanocrystals
Full Quantum and Mixed Quantum--Classical Dynamics of Hot Exciton Cooling in Semiconductor Nanocrystals
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EI electron spectra peak at critical field strength
Electron spectra from strong-field enhanced ionization in heavy water
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Cavities reshape Raman signals via trapping
Raman spectroscopy at metal interfaces: A numerical study of the strong coupling regime
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Constrained proton basis conserves energy in real-time quantum dynamics
Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
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Real-time TDDFT models attosecond pump-probe responses
Real-Time Time-Dependent Density Functional Theory for Pump-Probe Spectroscopies
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N-bearing molecules in protostar match chemical models
Digging into the Massive Protostar S255IR NIRS3: A Study of Nitrogen-Bearing Molecules and Their Prebiotic Chemistry
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Dyck words set fermionic operator expectations to zero
Dyck language and fermionic second quantization: II. Applications
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Bracket sequences decide when fermionic expectations vanish
Dyck language and fermionic second quantization: I. Theory
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Graphite substrate stabilizes high-capacity tin plating in aqueous cells
Visualizing Degradation in Anode-Free High-Utilization Aqueous Batteries Across Cell Lifetime
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Positive enthalpies reveal dispersive dominance in iodobenzene-alkane mixtures
Excess molar enthalpies of (iodobenzene, or 1-iodonaphthalene + n-alkane) liquid mixtures at T = 298.15 K and p = 93 kPa
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Spin-free mutual information stays constant across spin projections
Mutual information and mutual correlation: their spin-free formulations and comparison
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MuSE pools atoms softly to capture multiscale quantum forces
Machine Learning Multiscale Interactions
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Polarizable MD plus local fields recover electrolyte TKE signals
Terahertz-induced local-field dynamics and transient birefringence in aqueous electrolytes
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Bayesian spectra analysis cuts nitrogen radiation uncertainty fivefold
Bayesian Estimation of Spectroscopic Parameters: Application to the Atomic Nitrogen Bound-Bound System
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DMFT yields two friction peaks from Fermi resonances
A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems
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Helical geometry equalizes cross-mobilities in Brownian motion
Chirality-sensitive mobility and dissipation of Brownian motion on a helical landscape
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Varying pump intensity separates nonlinear orders in 2D spectra
Nonlinear order separation in two-dimensional electronic spectroscopy quantifies properties of higher-excited states
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One forward pass yields full reaction pathways
Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
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Orbital optimization reduces CI determinants by 300000 times on Fe4S4
Absorbing Many-Body Correlations into Core-Optimized Orbitals
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mlip v2 adds modular API and e3j backend for faster ML simulations
Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
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Coupled cluster amplitudes proven real analytic in nuclear coordinates
On the Regularity and Interpolation of Coupled Cluster Amplitudes in Canonical Orbital Basis
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Energy minimization yields compact F12 basis sets
pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
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One unitary propagation yields the full reduced map at finite temperature
Reduced Dynamical Maps in Finite Temperature Vibronic Coupling Models via Choi Matrices: Numerical Methods and Applications
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Linearized AC0 rivals costly PT in multireference correlation recovery
Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
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MACE tops benchmarks for accurate ML infrared spectra
Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy
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Sparse kernels speed free-energy sampling in MD
A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations
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J-divergence ranks electron densities across quantum methods
Information-Theoretic Appraisal of Electron Densities
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Donor choice shifts organic RTP from sky-blue to green
Efficient purely organic phosphorescent emitters for programmable luminescent tags: from building blocks to donor-acceptor-donor structures
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Tube constraint survival sets LAOS crossover strain in polymers
Microscopic Nonaffine Deformation Theory of LAOS in Polymers
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LAOS harmonics reveal nonaffine relaxation in polymers
Microscopic Nonaffine Deformation Theory of LAOS in Polymers
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Tube constraint loss sets LAOS nonlinearities in polymers
Microscopic Nonaffine Deformation Theory of LAOS in Polymers
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Finite-range patches create Widom and Fisher-Widom lines in 1D rods
Thermodynamic and structural behavior of one-dimensional divalent patchy hard rods: Wertheim's first-order thermodynamic perturbation theory versus exact results
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DynaMate2 registers Python functions as AI tools for science
DynaMate2: runtime registration of expert-defined tools for agentic scientific workflow automation
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Active-space EOMCC matches full accuracy for double attachments
Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
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Natural orbital cutoffs make quintuples affordable in thermochemistry
FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
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FNO truncation makes quintuples affordable in CC thermochemistry
FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry