Cover Image

Effective Atom Theory: Gradient-Driven ab initio Materials Design

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Tahmassebpur, Justin, Li, Brandon, Barron, Boris, Abruña, Héctor, Frazier, Peter, Arias, Tomás
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A seven-facet polyhedron captures the composition-only formation-energy landscape of inorganic solids
by: Tahmassebpur, Justin, et al.
Published: (2026)

Electron Ptychography Images Hydrogen Atom Superlattices and 3D Inhomogeneities in Palladium Hydride Nanoparticles
by: Shi, Zixiao, et al.
Published: (2025)

A fully ab initio approach to inelastic atom-surface scattering
by: Kelley, Michelle M., et al.
Published: (2023)

Influence of the Effective Mass on ab initio Phonon-limited Electron Mobility of GaAs
by: Dehghani, Mohammad, et al.
Published: (2025)

Theory of ab initio downfolding with arbitrary range electron-phonon coupling
by: Tubman, Norm M., et al.
Published: (2025)

Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain
by: Niedzielski, Drake, et al.
Published: (2024)

Trillion-atom molecular dynamics simulations with ab initio accuracy
by: Suo, Pengfei, et al.
Published: (2026)

Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
by: Fonari, Alexandr, et al.
Published: (2024)

Efficient GW calculations for metals from an accurate ab initio polarizability
by: Sesti, Giacomo, et al.
Published: (2025)

Temperature dependence of electronic conductivity from ab initio thermal simulation
by: Hussein, Ridwan, et al.
Published: (2026)

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

Magnons in chromium trihalides from \emph{ab initio} Bethe-Salpeter equation
by: Esquembre-Kučukalić, Ali, et al.
Published: (2025)

Charge control of semiconductor surfaces as elucidated by ab initio calculations a review
by: Krukowski, Stanisław, et al.
Published: (2025)

The ab initio amorphous materials database: Empowering machine learning to decode diffusivity
by: Zheng, Hui, et al.
Published: (2024)

Spin-split collinear antiferromagnets: a large-scale ab-initio study
by: Guo, Yaqian, et al.
Published: (2022)

Reciprocal space temperature-dependent phonons method from ab-initio dynamics
by: Garba, Ibrahim Buba, et al.
Published: (2023)

Enhancing ab initio diffusion calculations in materials through Gaussian process regression
by: Fattahpour, Seyyedfaridoddin, et al.
Published: (2023)

Coexistent topological and chiral phonons in chiral RhGe: An ab initio study
by: Reddy, P. V. Sreenivasa, et al.
Published: (2024)

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

RASP: Reliability ab initio simulation package of MOSFETs based on all-state model
by: Guo, Xinjing, et al.
Published: (2026)

Accelerating the prediction of stacking fault energy by combining ab initio calculations and machine learning
by: Linda, Albert, et al.
Published: (2024)

Thermal conductivity of Li$_3$PS$_4$ solid electrolytes with ab initio accuracy
by: Tisi, Davide, et al.
Published: (2024)

Machine learned Force-Fields for an ab-initio Quality Description of Metal-Organic Frameworks
by: Wieser, Sandro, et al.
Published: (2023)

Conductive metal oxide and hafnium oxide bilayer ReRAM: an ab initio study
by: Honet, Antoine, et al.
Published: (2024)

Electronic correlations and dynamical screening with ab initio quantum embedding
by: Yeh, Chia-Nan, et al.
Published: (2026)

Polarization spontaneous and piezo: fundamentals and their implementation in ab initio calculations
by: Strak, Pawel, et al.
Published: (2024)

In- and out-of-equilibrium {\em ab initio} theory of electrons and phonons
by: Stefanucci, Gianluca, et al.
Published: (2023)

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

Polarization doping ab initio verification of the concept charge conservation and nonlocality
by: Ahmad, Ashfaq, et al.
Published: (2021)

Revisiting the Extraction of Coupling Strength for Polaron Hopping from $ab~initio$ Approach
by: Houmsi, Hala, et al.
Published: (2025)

Hydrogen diffusion in ceria: solid state NMR, combined scattering and spectroscopic studies, and ab initio calculations
by: Zhu, Zhichao, et al.
Published: (2025)

DeePAW: A universal machine learning model for orbital-free ab initio calculations
by: Su, Tianhao, et al.
Published: (2026)

High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
by: Gong, Xuejun, et al.
Published: (2025)

Insights into the adhesion and delamination strength of carbon films on metals by high-throughput ab initio calculations
by: Damiani, Elisa, et al.
Published: (2025)

Composition-dependent ultrafast luminescence in Cu-Ni alloys: Combined experimental and ab initio study
by: Suemoto, Tohru, et al.
Published: (2025)

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

Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study
by: Carrete, Jesús, et al.
Published: (2014)

Environment-dependent tight-binding models from ab initio pseudo-atomic orbital Hamiltonians
by: Nardelli, Marco Buongiorno
Published: (2026)

Intrinsic ductility enhancement in Mg alloys elucidated via large-scale ab-initio calculations
by: Das, Sambit, et al.
Published: (2026)

Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations
by: Koutná, Nikola, et al.
Published: (2024)