:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Author:	Pisarev, Vasily V.
Format:	Preprint
Published:	2026
Subjects:	Computational Physics Materials Science
Online Access:	https://arxiv.org/abs/2605.22094
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Ultrastable 2D glasses and packings explained by local centrosymmetry
by: Zaccone, A.
Published: (2026)

An information-matching approach to optimal experimental design and active learning
by: Kurniawan, Yonatan, et al.
Published: (2024)

A computationally efficient queue-based algorithm for simulating volume-controlled drainage under the influence of gravity on volumetric images of porous materials
by: Gostick, Jeff T, et al.
Published: (2024)

Designing a minimal Landau theory to stabilize desired quasicrystals
by: Si, Wei, et al.
Published: (2024)

QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
by: Fioccola, Simone, et al.
Published: (2025)

Self-attention enabled quantum path analysis of high-harmonic generation in solids
by: Zhao, Cong, et al.
Published: (2025)

Composable and adaptive design of machine learning interatomic potentials guided by Fisher-information analysis
by: Wang, Weishi, et al.
Published: (2025)

Accelerating computational materials discovery with artificial intelligence and cloud high-performance computing: from large-scale screening to experimental validation
by: Chen, Chi, et al.
Published: (2024)

FEAST nonlinear eigenvalue algorithm for $GW$ quasiparticle equations
by: Li, Dongming, et al.
Published: (2024)

Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd
by: Olczak, Adam, et al.
Published: (2025)

Transfer Learning in Materials Informatics: structure-property relationships through minimal but highly informative multimodal input
by: Massa, Dario, et al.
Published: (2024)

Emergent properties of van der Waals bilayers revealed by computational stacking
by: Pakdel, Sahar, et al.
Published: (2023)

Predicting room-temperature conductivity of Na-ion super ionic conductors with the minimal number of easily-accessible descriptors
by: Jang, Seong-Hoon, et al.
Published: (2024)

Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
by: Nielsen, Leonard C., et al.
Published: (2023)

Flat-histogram algorithms: optimal parameters and extended application
by: Shakirov, Timur
Published: (2024)

First-principles Hubbard parameters with automated and reproducible workflows
by: Bastonero, Lorenzo, et al.
Published: (2025)

Exploring parameter dependence of atomic minima with implicit differentiation
by: Maliyov, Ivan, et al.
Published: (2024)

DiracBilinears.jl: A package for computing Dirac bilinears in solids
by: Miki, Tatsuya, et al.
Published: (2025)

A computational framework for predicting the effect of surface roughness in fatigue
by: Jiménez-Alfaro, S., et al.
Published: (2025)

MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
by: Huber, Sebastiaan P., et al.
Published: (2025)

Two-dimensional RMSD projections for reaction path visualization and validation
by: Goswami, Rohit
Published: (2025)

Electronic structure, phase stability, and transport properties of the AlTiVCr lightweight high-entropy alloy: A computational study
by: Woodgate, Christopher D., et al.
Published: (2026)

A comparative study of transformer models and recurrent neural networks for path-dependent composite materials
by: Uvdal, Petter, et al.
Published: (2026)

Multiscale computational approaches to magnetic behaviour in Cobalt Ferrite (CoFe$_2$O$_4$) nanostructures
by: Chandra, Soham, et al.
Published: (2026)

Two-dimensional coherent spectrum of high-spin models via a quantum computing approach
by: Mootz, Martin, et al.
Published: (2023)

High-throughput computational screening of small, eco-friendly, molecular crystals for sustainable piezoelectric materials
by: Vishnoi, Shubham, et al.
Published: (2024)

Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters
by: Wan, Wei, et al.
Published: (2022)

Accelerated discovery and design of Fe-Co-Zr magnets with tunable magnetic anisotropy through machine learning and parallel computing
by: Xia, Weiyi, et al.
Published: (2025)

A computational framework to predict weld integrity and microstructural heterogeneity: application to hydrogen transmission
by: Wijnen, J., et al.
Published: (2024)

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
by: Schmitz, Niklas Frederik, et al.
Published: (2025)

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

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost
by: Baghishov, Ilgar, et al.
Published: (2025)

Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)

Efficiency of band edge optical transitions of 2D monolayer materials: A high-throughput computational study
by: Gómez-Bastidas, A. F., et al.
Published: (2024)

Low-Scaling algorithms for $GW$ and constrained random phase approximation using symmetry-adapted interpolative separable density fitting
by: Yeh, Chia-Nan, et al.
Published: (2024)

Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
by: Cao, Zhendong, et al.
Published: (2023)

First-principles computational methods for quantum defects in two-dimensional materials: A perspective
by: Seo, Hosung, et al.
Published: (2024)

Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
by: Du, Xianglong, et al.
Published: (2024)

Hybrid quantum-classical algorithm for computing imaginary-time correlation functions
by: Sakurai, Rihito, et al.
Published: (2021)

Algorithmic detection of crystal structures from computer simulation data
by: Kundu, Sumitava, et al.
Published: (2024)