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Every paper Pith has read. Search by title, abstract, or pith.
999 papers in physics.chem-ph · page 14
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ORION force field hits near-DFT accuracy at 215 times ReaxFF speed
ORION: Unifying Top-Down and Bottom-Up Chemical Space Sampling for a Universal Organic Force Field
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Energy difference method succeeds for core levels in molecules up to 40 atoms
Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
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RI-CC2 matches pyrazine's 26 fs excited-state decay
Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
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Phases in H2 ionization jump with final vibrational state
Two-colour coherent control of nuclear and electron dynamics in photoionization of molecular hydrogen with FEL pulses
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LAK meta-GGA nears QMC for silicon defect energies
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
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Hardware q-sc-EOM gives accurate excited-state energies
Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM
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Non-resonant fields recover coupled-molecule signals without artifacts
Nonlinear signal enhancement of strongly-coupled molecules in pump-probe experiments
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Local entropy guides blind sampling of molecular transitions
Information Entropy is a General-Purpose Collective Variable for Enhanced Sampling
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Regularized kernel gives well-posed Bloch-DDF equations on bounded domains
Weak Solutions to the Bloch Equations with Distant Dipolar Field
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Neural networks compute Efimov states for up to six particles
Neural-network quantum states for solving few-body problems: application to Efimov physics
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Optimized nodes improve DMC match to CCSD(T) for hydrogen bonds
Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
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First optical spectrum of gold monocarbide recorded
Elucidating Au-C Bonding via Laser Spectroscopy of Gold Monocarbide
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Least-squares reweighting prunes grids for tensor hypercontraction
Non-Negative Least Squares Reweighting and Pruning of Quadrature Grids for Tensor Hypercontraction
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Electron dynamics quench some water vibrations on aromatic pi systems
Electron dynamics mediate the water-carbon {\pi} bond
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FermiLink separates package knowledge bases from simulation workflows so one agent can…
FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations
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Many-body effects revive polaritonic double-quantum coherences
Universal Scaling and Many-Body Resurrection of Polaritonic Double-Quantum Coherences
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Hard polyhedra and metallic particles share crystal paths
Anatomy of a Complex Crystallization Pathway
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Photodissociation explains most nitrogen gas seen in comets
CO and N2 Produced from H2O, CO2, and NH3 Cometary Ice Analogs
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Bath embedding yields molecular spectra accurate to 0.1 eV at low cost
Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory
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Only 200 configurations train ML force fields near hydrogen phase transition
Dataset Distillation for Machine Learning Force Field in Phase Transition Regime
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Torsional twist governs triplet paths in aza-BODIPY dimers
Regio-Connectivity and Torsional Angle Effects on Singlet Fission and SOCT-ISC in Aza-BODIPY Dimers
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ACSE solver yields accurate molecular electron correlation
Open-source implementation of the anti-Hermitian contracted Schr\"odinger equation for electronic ground and excited states
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Vibrational excitation shifts photoelectron anisotropy in DABCO
Angle-resolved photoelectron spectroscopy of the DABCO molecule probed with VUV radiation
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Revised CDVR reaches n^4 scaling on general potentials
The correlation discrete variable representation revisited
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Resetting suppresses FPT fluctuations in non-Markovian systems
Resetting optimized competitive first-passage outcomes in non-Markovian systems
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Molecule frames fix electric field orientation for analytic gradients
Analytic nuclear gradients including oriented external electric fields in a molecule-fixed frame
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Non-Aufbau reference improves TDDFT for near-degenerate states
TD$\Delta$SCF: Time-Dependent Density Functional Theory with a Non-Aufbau Reference for near-degenerate states
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Pentacene dimers sense small nuclear spin groups better
Quantum Sensing with Triplet Pair States: A Theoretical Study
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Symmetry zeros spin-orbit coupling at right angles
How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling
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Language models generate new energetic material candidates
Generative Chemical Language Models for Energetic Materials Discovery
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Fermi golden rule clarified for chemical physics rates
Perspective of Fermi's golden rule and its generalizations in chemical physics
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CO2 forms protective layers on GEM foils to cut charge buildup
Surface mechanisms governing long-term stability of GEM detectors in CO$_2$-based gaseous mixtures
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Fluorinated surfaces blue-shift water's free OH vibration
Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
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Structural errors make over half of top MOF screening hits invalid
Hunting Structural Demons in Digital Reticular Chemistry: Lessons from Metal-Organic Frameworks
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Path integral method includes geometric phase from conical intersections
Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral Formulation
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Guided diffusion samples transition states from metastable basins
A Priori Sampling of Transition States with Guided Diffusion
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OpenClaw automates multi-step chemistry workflows with recovery
Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
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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