Image de couverture de livre

Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Hillers-Bendtsen, Andreas Erbs, Martínez, Todd J.
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Non-Negative Least Squares Reweighting and Pruning of Quadrature Grids for Tensor Hypercontraction
par: Hillers-Bendtsen, Andreas Erbs, et autres
Publié: (2026)

Open-shell Tensor Hypercontraction
par: Zhao, Tingting, et autres
Publié: (2023)

Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
par: Jiang, Andy, et autres
Publié: (2022)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
par: Wang, Yuanheng, et autres
Publié: (2024)

Numerically Stable Resonating Hartree-Fock
par: Miller, Ericka Roy, et autres
Publié: (2024)

Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
par: Datar, Avdhoot, et autres
Publié: (2023)

Tensor Hypercontraction Error Correction Using Regression
par: Satyarth, Ishna, et autres
Publié: (2026)

Implementation of time-dependent Hartree-Fock in real space
par: Panta, Uday, et autres
Publié: (2024)

Improved Grid Optimization and Fitting in Least Squares Tensor Hypercontraction
par: Matthews, Devin A.
Publié: (2019)

DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
par: Wu, Jiankun, et autres
Publié: (2026)

Strong coupling quantum electrodynamics Hartree-Fock response theory
par: Castagnola, Matteo, et autres
Publié: (2025)

Approximating Hartree-Fock theory via an efficiently local reformulation
par: Quady, Trine Kay, et autres
Publié: (2026)

Effective approximations for Hartree-Fock exchange potential
par: Xu, Fei
Publié: (2025)

A Critical Analysis of Least-Squares Tensor Hypercontraction Applied to MP3
par: Matthews, Devin A.
Publié: (2020)

FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method
par: Vera, Mario Hernández
Publié: (2025)

Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
par: Mashak, Dominic, et autres
Publié: (2025)

Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
par: Mananga, Eugene Stephane, et autres
Publié: (2024)

Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction
par: Luo, Maxine, et autres
Publié: (2026)

Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
par: Burton, Hugh G. A.
Publié: (2025)

Convex Hartree-Fock theory: A simple framework for ground state conical intersections
par: Rossi, Federico, et autres
Publié: (2025)

Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trains
par: Haubenwallner, Paul, et autres
Publié: (2025)

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
par: Yao, Yi-Fan, et autres
Publié: (2024)

Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method
par: Zhang, Yu
Publié: (2025)

Hartree-Fock-Bogoliubov theory for number-parity--violating fermionic Hamiltonians
par: Henderson, Thomas M., et autres
Publié: (2023)

Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
par: Gubler, Moritz, et autres
Publié: (2024)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
par: Tian, Tian, et autres
Publié: (2024)

Nonlinear Optimal Control of Electron Dynamics within Hartree-Fock Theory
par: Bhat, Harish S., et autres
Publié: (2024)

Sensitivity of Coupled Cluster Electronic Properties on the Reference Determinant: Can Kohn-Sham Orbitals Be More Beneficial than Hartree-Fock Orbitals?
par: Benedek, Zsolt, et autres
Publié: (2021)

Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method
par: Ralli, Alexis, et autres
Publié: (2025)

Ensemble Time-Dependent Density Functional Theory
par: Daas, Kimberly J., et autres
Publié: (2025)

Accelerating Fock build via hybrid analytical-numerical integration
par: Zhang, Yong, et autres
Publié: (2024)

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule
par: Zhang, Zhao-Han, et autres
Publié: (2025)

Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
par: Fredheim, Håkon R., et autres
Publié: (2025)

Scalable learning of potentials to predict time-dependent Hartree-Fock dynamics
par: Bhat, Harish S., et autres
Publié: (2024)

Restoring the Conical Intersection Topology using Convex Density Functional Theory
par: Rossi, Federico, et autres
Publié: (2026)

Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided
par: Pitman, Samuel J., et autres
Publié: (2024)

Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor Hypercontraction
par: Wang, Yu, et autres
Publié: (2024)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
par: Moldabekov, Zhandos A., et autres
Publié: (2025)

Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron Integrals
par: Gao, Hongji, et autres
Publié: (2025)

Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
par: Hohenstein, Edward G., et autres
Publié: (2021)