Introduces the eigenwalk problem and proves a linear-diameter support-localization theorem for sparse eigenvectors, yielding poly(n)-time classical exact diagonalization for O(1)-sparse extremal eigenvectors of poly(n)-sparse 2^n-dimensional Hamiltonians.
hub Canonical reference
The Journal of Chemical Physics 132(21), 214102 (2010)
Canonical reference. 79% of citing Pith papers cite this work as background.
92
Pith papers citing it
Background
79% of classified citations
hub tools
citation-role summary
background 23
method 6
citation-polarity summary
claims ledger
- method the effect of temperature on the ammonia toxicity, different system temperatures were considered, i.e., 298, 333, 343, 353, and 363 K. 2.2. Simulation details In this study, F3C and classical hydronium models were used to describe water molecules and hydronium ions [36, 37]. The classical DREIDING force field was used for oxygen, ammonia, ammonium, amino and imino ions [38]. The modified DREIDING force field was used for PFSA ionomers [39]. The parameters developed by He et al. [40] was used for
- background to express standard quantum mechanics in a classical phase-space language and is suitable to treat both single-particle and many-particle systems. It is often more intuitive than the standard Schr¨ odinger approach, especially for problems where semiclassical considerations are important. For these reasons, it is used in many areas of quantum physics, including quantum optics [104], semiclassical analysis [25, 45], electronic transport [9], nonlinear electron dy- namics [52], and quantum plasma
- background [17] Lorenz R M, Edgar J S, Jeffries G D M and Chiu D T 2006 Analytical Chemistry 78 6433-6439 pMID: 16970318 (Preprint https://doi.org/10.1021/ac060748l) URL https://doi.org/10.1021/ac060748l [18] Andersen M F, Ryu C, Clad' e P, Natarajan V, Vaziri A, Helmerson K and Phillips W D 2006 Phys. Rev. Lett. 97(17) 170406 URL https://link.aps.org/doi/10.1103/PhysRevLett.97.170406 [19] Tabosa J W R and Petrov D V 1999 Phys. Rev. Lett. 83(24) 4967-4970 URL https://link.aps.org/doi/ 10.1103/PhysRevLett.83
- background Jacob's ladder of density functional approximations for the exchange- correlation energy.AIP Conference Proceedings, 577(1):1-20, July 2001. ISSN 0094-243X. doi: 10.1063/1. 1390175. URL https://doi.org/10.1063/1.1390175. [17] R. Akashi, M. Sogal, and K. Burke. Can machines learn density functionals? Past, present, and future of ML in DFT, Mar. 2025. URLhttp://arxiv.org/abs/2503.01709. arXiv:2503.01709 [physics]. [18] S. Dick and M. Fernandez-Serra. Machine learning accurate exchange and correlat
- method absorption spectra of liquid water, from the terahertz to the IR region (20). The intramolecular part of the water potential comes from a gas phase model that, in mixed quantum-classical simulations, yields accurate absorption and photon echo spectra for the OH stretching region of HOD in liquid D2O (28). The intramolecular interactions between the PAH and the water molecule combine the TIP4P/2005 water model, (29) a popular model for water at ambient conditions, with the DREIDING force field, (
- method several thousand FUSE cases must be evaluated. The resulting optimized profiles are presented in Figs. 13 and 14, for the low and high power operat- ing points respectively. The FUSE predictions are indicated by discrete markers. Following the completion of this initial optimiza- tion, a higher-fidelity analysis is performed us- ing a stand-alone ASTRA+TGLF workflow (SAT2) [29, 30, 31]. In this step, the edge plasma conditions obtained from FUSE are imposed as fixed bound- ary conditions at the
co-cited works
representative citing papers
The model on the Lorentzian cone with algebraic operators reproduces the standard hydrogen atom energy spectrum and wavefunction solutions in a Schwartz subspace.
Introduces compatible Lie conformal bialgebras, proves equivalence to matched pairs and Manin triples on finite free modules, and characterizes coboundary tensors via three conformal Yang-Baxter conditions with counterexamples to related equations.
PhySciBench benchmark shows current AI models achieve at most 33.5% accuracy on physical science tasks; DelveAgent framework improves accuracy by up to 7.5 points and cuts costs to one-third.
Proves the standard observable package is insufficient for quantitative trace rates in NS one-component degeneration and states a conditional dichotomy on relaxed Schur visibility versus an NS-realizable left-singular cascade.
A Gaussian mean width bound in weighted geometry yields a single-letter strong converse for the classical identification capacity of quantum channels, improving known results for depolarizing, Pauli, erasure, and amplitude damping channels.
Modified logarithmic Sobolev inequalities hold for Davies semigroups in 2D Abelian quantum double models at positive temperatures via a Dobrushin-Shlosman condition and verified strong martingale property for conditional expectations.
Magnetic fields induce near-field conductivity at step edges in topological materials, enabling nanoscale imaging of spin-polarized helical edge modes whose infrared response scales linearly with atomic layer thickness.
Rigorous security proofs for variable-length QKD, phase-error bounding with imperfect detectors, marginal-constrained entropy accumulation, and authentication reductions place practical QKD on firmer mathematical ground.
Robinson-Trautman waves exhibit an explicit memory effect, with their news-free sector matching boosted rescaled Schwarzschild black holes and the vacuum sector of Euclidean Liouville theory.
Cherenkov and scintillation light were separated in BGO and BSO crystals with SiPMs, yielding up to 150 photoelectrons per GeV from Cherenkov light in electromagnetic showers.
Minimal sufficient Jordan algebras characterize sufficiency for positive trace-preserving maps on quantum states, with Neyman-Pearson tests generating them and equality in data-processing inequalities implying Petz recovery.
An energy scan of isobaric collisions provides a double-ratio method to measure electric charge transport rapidity dependence, with simulations showing exponential decrease and model-dependent slopes distinct from baryon transport.
A novel KKR-based ab initio scheme for dynamical magnetic susceptibility in non-collinear magnets is developed and applied to reveal non-monotonous magnon damping in Mn3Ir.
First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
Smaller capillary emitters enable stable low-flow-rate cone-jet electrospray operation, achieving I_sp up to 3000 s and >50% efficiency with ionic liquids, roughly doubling prior values.
An active Young-Dupré equation is derived in which partial wetting emerges from a feedback loop where interfaces induce steady currents that in turn stabilize the interfaces via drag.
The paper establishes a coarse-grained resolution inequality Psi(r) <= 4 Psi^ell(r) + 4 Omega^ell(r) and a fixed-chain depletion theorem for combined pressure-flux work in the Navier-Stokes CKN setting.
INCARBench evaluates 19 LLMs on VASP INCAR configuration generation and repair, showing high semantic accuracy but lower scientific correctness especially for DFT+U, magnetism, and correlated materials.
A new semi-Lagrangian scheme for the polyatomic ESBGK model that is asymptotic preserving, stiffly accurate, and converges to Navier-Stokes with correct coefficients in the continuum limit.
Develops a bi-form framework unifying contrast and pre-contrast functions on torsion-full Lauritzen manifolds and constructs a canonical contrast bi-form on dually curvature-free cases.
CGYRO simulations find alpha particles suppress core turbulence in ARC tokamak via multiscale effects and raise the ITG critical gradient nonlinearly.
Archê implements accelerated SCF in OFMD to generate plasma EOS with linear scaling and GPU speedup, validated on aluminum against Abinit after adding a pseudopotential correction from an average-atom model.
citing papers explorer
-
Polynomial-time exact diagonalization via sparse guided eigenwalks
Introduces the eigenwalk problem and proves a linear-diameter support-localization theorem for sparse eigenvectors, yielding poly(n)-time classical exact diagonalization for O(1)-sparse extremal eigenvectors of poly(n)-sparse 2^n-dimensional Hamiltonians.
-
A new model for the quantum mechanics of the Hydrogen atom
The model on the Lorentzian cone with algebraic operators reproduces the standard hydrogen atom energy spectrum and wavefunction solutions in a Schwartz subspace.
-
Compatible Lie conformal bialgebras
Introduces compatible Lie conformal bialgebras, proves equivalence to matched pairs and Manin triples on finite free modules, and characterizes coboundary tensors via three conformal Yang-Baxter conditions with counterexamples to related equations.
-
Deep Research in Physical Sciences: A Multi-Agent Framework and Comprehensive Benchmark
PhySciBench benchmark shows current AI models achieve at most 33.5% accuracy on physical science tasks; DelveAgent framework improves accuracy by up to 7.5 points and cuts costs to one-third.
-
Schur Visibility and Anti-Phantom Reduction in One-Component Navier-Stokes Degeneration
Proves the standard observable package is insufficient for quantitative trace rates in NS one-component degeneration and states a conditional dichotomy on relaxed Schur visibility versus an NS-realizable left-singular cascade.
-
Gaussian mean width strong converse bound on the classical identification capacity of quantum channels
A Gaussian mean width bound in weighted geometry yields a single-letter strong converse for the classical identification capacity of quantum channels, improving known results for depolarizing, Pauli, erasure, and amplitude damping channels.
-
Modified logarithmic Sobolev inequalities for Abelian quantum double models
Modified logarithmic Sobolev inequalities hold for Davies semigroups in 2D Abelian quantum double models at positive temperatures via a Dobrushin-Shlosman condition and verified strong martingale property for conditional expectations.
-
Magnetic Brightening and Nanoscale Imaging of Spin-Polarized Helical Edge Modes
Magnetic fields induce near-field conductivity at step edges in topological materials, enabling nanoscale imaging of spin-polarized helical edge modes whose infrared response scales linearly with atomic layer thickness.
-
Rigorous Security Proofs for Practical Quantum Key Distribution
Rigorous security proofs for variable-length QKD, phase-error bounding with imperfect detectors, marginal-constrained entropy accumulation, and authentication reductions place practical QKD on firmer mathematical ground.
-
Memory of Robinson-Trautman waves
Robinson-Trautman waves exhibit an explicit memory effect, with their news-free sector matching boosted rescaled Schwarzschild black holes and the vacuum sector of Euclidean Liouville theory.
-
Cherenkov and scintillation light separation in BGO and BSO crystals coupled to SiPMs for dual-readout electromagnetic calorimetry at future colliders
Cherenkov and scintillation light were separated in BGO and BSO crystals with SiPMs, yielding up to 150 photoelectrons per GeV from Cherenkov light in electromagnetic showers.
-
Sufficiency and Petz recovery for positive maps
Minimal sufficient Jordan algebras characterize sufficiency for positive trace-preserving maps on quantum states, with Neyman-Pearson tests generating them and equality in data-processing inequalities implying Petz recovery.
-
Measure charge transport in high-energy nuclear collisions with an energy scan of isobaric collisions
An energy scan of isobaric collisions provides a double-ratio method to measure electric charge transport rapidity dependence, with simulations showing exponential decrease and model-dependent slopes distinct from baryon transport.
-
Dynamical magnetic susceptibility of non-collinear magnets: A novel KKR-based ab initio scheme and its application
A novel KKR-based ab initio scheme for dynamical magnetic susceptibility in non-collinear magnets is developed and applied to reveal non-monotonous magnon damping in Mn3Ir.
-
Revealing the (111) surface electronic structure of epitaxially grown Na$_2$KSb photocathode
First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.
-
Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
-
High specific impulse electrospray propulsion with small capillary emitters
Smaller capillary emitters enable stable low-flow-rate cone-jet electrospray operation, achieving I_sp up to 3000 s and >50% efficiency with ionic liquids, roughly doubling prior values.
-
Active Young-Dupr\'e Equation: How Self-organized Currents Stabilize Partial Wetting
An active Young-Dupré equation is derived in which partial wetting emerges from a feedback loop where interfaces induce steady currents that in turn stabilize the interfaces via drag.
-
Coarse-Grained Resolution and Pressure-Flux Work Depletion for Navier-Stokes CKN Badness
The paper establishes a coarse-grained resolution inequality Psi(r) <= 4 Psi^ell(r) + 4 Omega^ell(r) and a fixed-chain depletion theorem for combined pressure-flux work in the Navier-Stokes CKN setting.
-
INCARBench: A Benchmark for Scientific Configuration in VASP INCAR by Large Language Models
INCARBench evaluates 19 LLMs on VASP INCAR configuration generation and repair, showing high semantic accuracy but lower scientific correctness especially for DFT+U, magnetism, and correlated materials.
-
A semi-Lagrangian method for the polyatomic ESBGK model
A new semi-Lagrangian scheme for the polyatomic ESBGK model that is asymptotic preserving, stiffly accurate, and converges to Navier-Stokes with correct coefficients in the continuum limit.
-
Potential functions in information geometry via bi-forms
Develops a bi-form framework unifying contrast and pre-contrast functions on torsion-full Lauritzen manifolds and constructs a canonical contrast bi-form on dually curvature-free cases.
-
Impact of energetic alpha particles on core turbulence in an ARC-class fusion power plant
CGYRO simulations find alpha particles suppress core turbulence in ARC tokamak via multiscale effects and raise the ITG critical gradient nonlinearly.
-
Arch\^e, an orbital-free molecular dynamics code for fast production of equations of state
Archê implements accelerated SCF in OFMD to generate plasma EOS with linear scaling and GPU speedup, validated on aluminum against Abinit after adding a pseudopotential correction from an average-atom model.
-
Stable, bidirectional electro-optic transduction in thin film lithium tantalate
First demonstration of stable bidirectional microwave-optical transduction in thin-film lithium tantalate with ~1 kHz coupling rates, multi-day static-bias operation, and low added noise.
-
Direct nanoscale observation of melting and solute redistribution in a hypoeutectic Al-Cu alloy with $\it{in\ situ}$ STEM
In situ STEM reveals grain boundary preferred melting and long-range liquid Cu redistribution in Al-Cu alloy.
-
Reduced Order Model for a Convective Rotating Annulus with Localized Forcing
A 10-variable Galerkin model with Bessel basis functions for a rotating convective annulus reproduces Nu ~ Ra^(1/4) scaling, rotational suppression, and explicit critical Rayleigh numbers.
-
A Self-Evolving Machine-Learning-Based Kinetic Monte Carlo Method for Modelling Thin-Film Growth
A runtime-trained, uncertainty-driven ML model accelerates kinetic Monte Carlo simulations of atomistic thin-film growth while retaining fidelity to interatomic potentials.
-
Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
-
FEG-Pro: Forecast-Error Growth Profiling for Finite-Horizon Instability Analysis of Nonlinear Time Series
FEG-Pro estimates finite-horizon forecast-error growth slopes from scalar time series via kNN multi-horizon forecasting as proxies for largest Lyapunov exponents, while extracting additional profile descriptors.
-
A Guide to Applications of $k$-Contact Geometry in Dissipative Field Equations
k-contact geometry supplies explicit Hamiltonian descriptions for multiple dissipative PDEs including damped Klein-Gordon, Allen-Cahn, Fisher-KPP, and complex Ginzburg-Landau equations.
-
Accelerating integrated modeling with surrogate-based optimization: the MAESTRO workflow
MAESTRO couples surrogate optimization transport modeling with external solvers to enable efficient full-physics steady-state plasma predictions in fusion devices.
-
An extended ab initio theory of the V$_{\text{B}}^-$ center in hBN: excited states, Jahn-Teller distortion, and pressure dependence
CASSCF-NEVPT2 calculations map the excited-state fine structure, pseudo-Jahn-Teller distortion, singlet-triplet crossings, and pressure dependence of the V_B^- center in hBN.
-
Liquid-phase encapsulation of $\pi$-conjugated dyes in boron nitride nanotubes: Ensemble and single-nanotube optical characterization
Oligothiophene-filled BNNTs form weakly emissive, length-dependent heterogeneous ensembles without J-aggregate radiative enhancement, while Nile Red shows dielectric tuning of its charge-transfer state.
-
Physics-Informed Deep Image Prior Reconstruction of In-Plane Magnetization from Scanning NV Magnetometry
A physics-informed DIP method using a simple convolutional autoencoder reconstructs complex in-plane magnetization from NV magnetometry, with optimal mask orientation improving SNR by up to 3 dB.
-
Multi-Fidelity Monte-Carlo Estimation of Satellite Drag in Very-Low-Earth Orbit
Multi-fidelity Monte Carlo using DSMC as high-fidelity and panel methods as low-fidelity control variates reduces relative RMSE in drag mean and second-moment estimates by factors of several when correlations are high.
-
Thermodiffusion in Aqueous Alkali Halide Solutions from Ambient to Supercooled Conditions: Ion-Specific, Structural, and Mass Effects
Non-equilibrium MD simulations show ion-specific shifts in Soret coefficient from thermophilic to thermophobic behavior with rising temperature in alkali halide solutions, linked to water structure and heat of transport.
-
Electron-Impact Quasi-Resonant Ion-Pair Dissociation of OCS: A Velocity Slice Imaging Study with Partial Wave Analysis
Electron impact on OCS produces two ion-pair dissociation pathways through hybrid Rydberg-ion-pair superexcited states, with fragment angular distributions showing beta greater than 1 and energy-dependent partial wave shifts.
-
Timescale Separation Enables Deep Reinforcement Learning Control of Rotating Detonation Engine Mode Transitions
Reformulating DRL in a moving reference frame enables reliable control of rapid transitions between mode-locked states in a 1D RDE model by separating fast detonation propagation from slower operating-mode dynamics.
-
Closing the ultrahigh temperature metrology gap: non-contact thermal conductivity ($\mathrm{k}$) and spectral emittance ($\mathrm{\varepsilon_{\lambda}}$) of molybdenum up to 3200 K
A new non-contact steady-state temperature differential radiometry platform measures molybdenum thermal conductivity from 1500-3000 K with 7.9-11% uncertainty and spectral emittance in solid and liquid states over 500-1000 nm.
-
SesQ: A Surface Electrostatic Simulator for Precise Energy Participation Ratio Simulation in Superconducting Qubits
SesQ applies surface discretization and a semi-analytical multilayer Green's function to calculate EPR in qubits with roughly 100x faster capacitance extraction and higher precision than volumetric FEM.
-
A textured polar phase in strained SrTiO3
Under modest tensile strain, SrTiO3 develops a polar vibrational mode at finite wavevector, indicating a textured polar phase on nanometer scales rather than uniform ferroelectric order.
-
Temperature dependence of electronic conductivity from ab initio thermal simulation
The TAHM method approximates temperature-dependent conductivity by thermally averaging the square of the density of states near the Fermi level obtained from ab initio MD simulations on five test systems.
-
Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing
Bayesian E(3)-equivariant MLPs with joint energy-force NLL loss achieve competitive accuracy while enabling uncertainty-guided active learning, OOD detection, and calibration.
-
Free oscillations of a standing surface wave and its mechanical analogue
An analogy is established between standing surface wave oscillations and a mechanical oscillator, yielding a novel Mathieu-like equation for super-harmonic stability that matches numerical solutions in most cases.
-
Laser-dressed partial density of states
A time-dependent partial density of states is defined and computed for laser-driven materials, illustrated on wurtzite ZnO to reveal bond structure in the dressed electron density.
-
Improved Strategies for Fermionic Quantum Simulation with Global Interactions
Quantum circuits for single and double fermionic excitations on ion traps reduce MS gate counts by factors of 2 and 4 respectively by using global interactions for optimal parallelism.
-
Global Well-Posedness of a Nonlinear Fokker-Planck Type Model of Grain Growth
Establishes global existence, uniqueness and continuous dependence on data for a nonlinear Fokker-Planck model of grain growth under specific energy laws.
-
A lattice Boltzmann method for Biot's consolidation model of linear poroelasticity
A centered coupling scheme for lattice Boltzmann methods solves Biot's poroelasticity model stably for strong coupling and captures discontinuous solutions in consolidation problems.
-
Open data from the first and second observing runs of Advanced LIGO and Advanced Virgo
The LIGO and Virgo collaborations have released the gravitational-wave strain time series data from O1 and O2 observing runs, sampled at 16384 Hz, together with data-quality information through the Gravitational Wave Open Science Center.