Cover Image

Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Panigrahi, Gourab, Motamarri, Phani
Format:	Preprint
Published:	2025
Subjects:	Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Fast hardware-aware matrix-free algorithm for higher-order finite-element discretized matrix multivector products on distributed systems
by: Panigrahi, Gourab, et al.
Published: (2022)

Accelerating finite-element-based projector augmented-wave density functional theory calculations with scalable GPU-centric computational methods
by: Ramakrishnan, Kartick, et al.
Published: (2026)

Fast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method
by: Ramakrishnan, Kartick, et al.
Published: (2024)

Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
by: Kodali, Nikhil, et al.
Published: (2024)

Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias
by: Ramakrishnan, Kartick, et al.
Published: (2025)

Residual-based Chebyshev filtered subspace iteration for sparse Hermitian eigenvalue problems tolerant to inexact matrix-vector products
by: Kodali, Nikhil, et al.
Published: (2025)

Neural network backflow for ab-initio solid calculations
by: Liu, An-Jun, et al.
Published: (2026)

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy
by: Kumar, Shashikant, et al.
Published: (2024)

ChemXDyn: Dynamics-informed species and reaction detection methodology from atomistic simulations
by: Maddipati, Raj, et al.
Published: (2026)

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
by: Begušić, Tomislav, et al.
Published: (2020)

Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter
by: Dornheim, Tobias, et al.
Published: (2024)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
by: Nakano, Kousuke, et al.
Published: (2023)

Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
by: Kodali, Nikhil, et al.
Published: (2026)

Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
by: Svensson, Pontus, et al.
Published: (2025)

Reconciling mean-squared radius differences in the silver chain through improved measurement and {\it ab initio} calculations
by: Ohayon, B., et al.
Published: (2024)

Tensor factorization in ab initio many-body calculations: Triaxially-deformed (B) MBPT calculations in large bases
by: Frosini, M., et al.
Published: (2024)

HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations
by: Nepal, Niraj K., et al.
Published: (2024)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
by: Nakano, Kousuke, et al.
Published: (2023)

The rotational disruption of porous dust aggregates from ab-initio kinematic calculations
by: Reissl, Stefan, et al.
Published: (2023)

Investigation of resistive switching in Au/MoS2/Au using Reactive Molecular Dynamics and ab-initio quantum transport calculations
by: Amaram, Ashutosh Krishna, et al.
Published: (2024)

Time evolution of natural orbitals in ab initio molecular dynamics
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)

Multi-strangeness matter from ab initio calculations
by: Tong, Hui, et al.
Published: (2025)

Neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2024)

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
by: Gu, Qiangqiang, et al.
Published: (2023)

Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
by: Dornheim, Tobias, et al.
Published: (2025)

Towards $\it{ab}$-$\it{initio}$ nuclear theory calculations of $δ_\mathrm{C}$
by: Seng, Chien-Yeah, et al.
Published: (2023)

Automated atomistic simulations of dissociated dislocations with ab initio accuracy
by: Mismetti, Laura, et al.
Published: (2023)

Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
by: Hanasaki, Kota, et al.
Published: (2026)

Bayesian perspectives for quantum states and application to ab initio quantum chemistry
by: Rath, Yannic, et al.
Published: (2025)

Expansion of one-, two- and three-body matrix elements on a generic spherical basis for nuclear ab initio calculations
by: Scalesi, Alberto, et al.
Published: (2023)

Efficient optimization of neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2025)

General ab initio framework for chiral phonons induced by electronic order
by: Zhang, Shuai, et al.
Published: (2025)

Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
by: Li, Siheng, et al.
Published: (2024)

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
by: Dai, Zhenbang, et al.
Published: (2025)

Cost optimized ab initio tensor network state methods: industrial perspectives
by: Menczer, Andor, et al.
Published: (2024)

High-order finite element method for atomic structure calculations
by: Čertík, Ondřej, et al.
Published: (2023)

Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy
by: Hänseroth, Jonas, et al.
Published: (2025)

Projected gradient descent algorithm for $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume
by: Hu, Yukuan, et al.
Published: (2024)

Accurate ab initio modeling of solid solution strengthening in high entropy alloys
by: Moitzi, Franco, et al.
Published: (2022)

Electro-optic properties from ab initio calculations in two-dimensional materials
by: Jiang, Zhijun, et al.
Published: (2024)