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Every paper Pith has read. Search by title, abstract, or pith.
1012 papers in physics.chem-ph · page 15
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Iterative algorithm fills missing low-angle diffraction data
Reconstruction of missing low-angle scattering in two-dimensional diffraction signal
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Aperiodic model benchmarks 0.81 eV for phosphorene vacancy
Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene
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Koopmon method tracks Rashba spin-orbit dynamics more accurately than Ehrenfest
Quantum-classical dynamics of Rashba spin-orbit coupling
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All inverse Kohn-Sham methods share one variational anchor
A unified variational framework for the inverse Kohn-Sham problem
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DFT recast as parallel ensemble hierarchies from Lieb to Kohn-Sham
Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
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Radial gausslets yield compact atomic basis with diagonal terms
Radial Gausslets
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Electron density localization measures local molecular symmetry
A Density-Based Continuous Local Symmetry Measure
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Molecular models distill 3D shapes into fast 2D predictors
Suiren-1.0 Technical Report: A Family of Molecular Foundation Models
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Fluorescence peaks map subradiant plasmon-exciton coupling
Electromagnetic coupling between subradiant plasmons and dye molecular excitons analyzed by spectral changes in ultrafast surface-enhanced fluorescence
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Free-energy model predicts bubble sizes on catalyst surfaces
Free-Energy Analysis of Bubble Nucleation on Electrocatalytic Surfaces
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TPSS0 and QTP01 top dynamic polarizability tests among DFT methods
On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C$_6$ coefficients
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Automated workflow recovers NEB isomerization paths without manual steps
Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic Band
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PySCF reaches 10 years as open-source quantum chemistry platform
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
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Contracted spherical waves yield improvable NAO bases
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
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Pauli measurements enable SCGVB evaluation without ancillas
Compactifying the Electronic Wavefunction II: Quantum Estimators for Spin-Coupled Generalized Valence Bond Wavefunctions Applied to H4
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ChemFit automates fitting of simulation model parameters
ChemFit: A framework for automated high-dimensional model parameter optimization
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One surrogate loop handles minimization
A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches
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Electronegativity expressed as function of atomic mean inner potential
First-Principles Electronegativity Scale from the Atomic Mean Inner Potential
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Few calculations trace low-temperature phase boundaries in silica
Efficient method for calculation of low-temperature phase boundaries
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Time-reversible MASH lets NATPS sample rare nonadiabatic paths efficiently
NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
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GPU method solves quantum dynamics inside co-evolving subspaces
paces: Parallelized Application of Co-Evolving Subspaces, a method for computing quantum dynamics on GPUs
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Osmocene vibrations carry parity violation shifts up to 7 Hz
Parity violation effects in helical osmocene: theoretical analysis and experimental prospects
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Bayesian QENS resolves stronger anisotropy in benzene rotation
Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron Scattering
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Angular localization function quantifies solvent order from entropy
The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
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Coherent initial states control biexciton transport
Coherent Biexciton Transport in the Presence of Exciton-Exciton Annihilation in Molecular Aggregates
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Transformer evolves TDDFT wavefunctions without fine time steps
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
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Formula gives proton transfer rate from thermal activation to tunneling
Weiner's theory for exactly solvable Schr\"odinger equation with symmetric double well potential
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Instantons show D4 symmetry melting into O(2) at critical coupling
Synchronous Tunneling in a Multidimensional Quartic Potential: Competing Instanton Pathways and $D_4$ Symmetry Melting
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Instanton paths melt D4 symmetry into O(2) at critical coupling
Synchronous Tunneling in a Multidimensional Quartic Potential: Competing Instanton Pathways and $D_4$ Symmetry Melting
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Frequency plots extract true quantum properties from spectra
From raw data to processed spectra: A step-by-step guide
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AT stacking lengthens low-energy electron resonance lifetimes
Electron Attachment Induced Shape Resonances in AT Base Pairs
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EPIGS matches path-integral quantum results to 0.2 meV/atom at classical cost
Rigorous Quantum Thermodynamics from Entropic Path Integral Coarse-Graining
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Perturbation theory improves g-tensor accuracy for open-shell molecules
Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
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Physics-informed AI tunes ALD pulse times faster
Tuning of Atomic Layer Deposition Pulse Time through Physics-Informed Bayesian Active Learning
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Coherent-state transformation renormalizes QED-CC energies
The coherent-state transformation in quantum electrodynamics coupled cluster theory
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Neural networks compute methanol vibrational spectra matching experiment
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
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Stochastic sampling cuts coupled cluster scaling to mean-field
Stochastic tensor contraction for quantum chemistry
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Ligand wobbles speed exciton transfer in zinc complex
Fluctuation-induced acceleration of inter-ligand exciton transfer in bis(dipyrrinato)Zn(II) complex
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Fragment method builds complete biexciton Hamiltonians
Fragment-Based Configuration Interaction: Towards a Unifying Description of Biexcitonic Processes in Molecular Aggregates
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TDDFT splits excited-state ⟨S²⟩ into reference plus excitation parts
A Unified Formulation for $\langle \hat{S}^2 \rangle $ in Two-Component TDDFT
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SACIS locates conical intersections within 0.1 Å of references
Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
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Spin-orbit to crystal-field ratio linearly sets entanglement entropy
Spin-orbital entanglement in Cr$^{3+}$-doped glasses
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Model achieves quantum accuracy on 1500-atom biomolecules
UBio-MolFM: A Universal Molecular Foundation Model for Bio-Systems
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k-CIAH speeds Pipek-Mezey Wannier localization 2-3x at O(N_k² n³) cost
Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian Method
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Bonding descriptors raise ML accuracy for materials properties
A critical assessment of bonding descriptors for predicting materials properties
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Nanoparticle corners slow hydrogen reactions on rhodium
Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
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Point-cloud transformer encodes geometry for DeepONet operators
ArGEnT: Arbitrary Geometry-encoded Transformer for Operator Learning
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CNEO-MP2 captures nuclear vibrations in one molecular calculation
Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
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Ring-CCD equals QED-RPA correlation energy with photons
Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
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XUV grating spectroscopy separates electron and hole decays
Background-free Tracking of Ultrafast Hole and Electron Dynamics with XUV Transient Grating Spectroscopy