Imagen de Portada

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Asadchev, Andrey, Valeev, Edward F.
Formato:	Preprint
Publicado:	2022
Materias:	Computational Physics Mathematical Software Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors
por: Asadchev, Andrey, et al.
Publicado: (2025)

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
por: Asadchev, Andrey, et al.
Publicado: (2024)

Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
por: Surjuse, Kshitijkumar A., et al.
Publicado: (2026)

SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
por: Gaudel, Bimal, et al.
Publicado: (2025)

Efficient construction of canonical polyadic approximations of tensor networks
por: Pierce, Karl, et al.
Publicado: (2022)

LeanBET: Formally-verified surface area calculations in Lean
por: Ugwuanyi, Ejike D., et al.
Publicado: (2026)

SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations
por: Andrade, Xavier, et al.
Publicado: (2025)

Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]
por: Jolly, Luc-Henri, et al.
Publicado: (2019)

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
por: Surjuse, Kshitijkumar A., et al.
Publicado: (2026)

The Software Landscape for the Density Matrix Renormalization Group
por: Sehlstedt, Per, et al.
Publicado: (2025)

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]
por: Valeev, Edward F., et al.
Publicado: (2020)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
por: Surjuse, Kshitijkumar A., et al.
Publicado: (2025)

Robust Pipek-Mezey Orbital Localization in Periodic Solids
por: Clement, Marjory C., et al.
Publicado: (2021)

On the single-Hessian Gaussian wavepacket dynamics
por: Barbiero, Davide, et al.
Publicado: (2026)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
por: Slattery, Samuel A., et al.
Publicado: (2024)

Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
por: Powell, Samuel R., et al.
Publicado: (2025)

Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
por: Masteran, Conner, et al.
Publicado: (2025)

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
por: Kumar, Ashutosh, et al.
Publicado: (2020)

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
por: Pierce, Karl, et al.
Publicado: (2020)

First-passage time to capture for diffusion in a 3D harmonic potential
por: Yuan, Tianyu, et al.
Publicado: (2025)

"Best" iterative coupled-cluster triples model: More evidence for 3CC
por: Teke, Nakul, et al.
Publicado: (2024)

Pauli propagation enables fast classical simulation of strongly correlated quantum systems
por: Shrikhande, Chinmay, et al.
Publicado: (2025)

On Hagedorn wavepackets associated with different Gaussians
por: Vaníček, Jiří J. L., et al.
Publicado: (2024)

Reconstruction of missing low-angle scattering in two-dimensional diffraction signal
por: Xiong, Yanwei, et al.
Publicado: (2026)

Parallel athermal quasistatic deformation stepping of molecular systems
por: Reihn, Maximilian, et al.
Publicado: (2025)

Non-unique Hamiltonians for Discrete Symplectic Dynamics
por: Ni, Liyan, et al.
Publicado: (2024)

Report on the second Toulouse Tensor Workshop
por: Brandejs, Jan, et al.
Publicado: (2026)

Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
por: Vaníček, Jiří J. L.
Publicado: (2023)

Refined approach to cellularization: going from Heller's thawed Gaussian approximation to the Herman--Kluk propagator
por: Antipov, Sergey V., et al.
Publicado: (2025)

Slimmer Geminals For Accurate F12 Electronic Structure Models
por: Powell, Samuel R., et al.
Publicado: (2025)

Ground and excited-state energies with analytic errors and short time evolution on a quantum computer
por: Stroschein, Timothy, et al.
Publicado: (2025)

Rapid Variable Resolution Particle Initialization for Complex Geometries
por: Villodi, Navaneet, et al.
Publicado: (2025)

Matrix-Free Finite Volume Kernels on a Dataflow Architecture
por: Sai, Ryuichi, et al.
Publicado: (2024)

Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
por: Wang, Yuanheng, et al.
Publicado: (2024)

Kohn-Sham inversion with mathematical guarantees
por: Herbst, Michael F., et al.
Publicado: (2024)

FusionRCG: Orchestrating Recursive Computation Graphs across GPU Memory Hierarchies
por: Zhang, Yihong, et al.
Publicado: (2026)

Balancing chemical equations: form the perspective of Hilbert basis
por: Zhang, Zeying, et al.
Publicado: (2024)

Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
por: Sheng, Nan
Publicado: (2026)

A density-functional perspective on force fields
por: Sheng, Nan
Publicado: (2026)

A direct approach to computing the non-interacting kinetic energy functional
por: Kumar, Dharamveer, et al.
Publicado: (2025)