:: Library Catalog

Copertina

Salvato in:

Dettagli Bibliografici
Autori principali:	Chen, Meng-Fu, Zhang, Jinghong, Dinh, Hieu Q., Rettig, Adam, Lee, Joonho
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Materials Science Chemical Physics Computational Physics
Accesso online:	https://arxiv.org/abs/2508.15744
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
di: Zhang, Jinghong, et al.
Pubblicazione: (2026)

Chemical Origins of Non-Bonded Interactions Within and Between Solids
di: Robinson, Paul J., et al.
Pubblicazione: (2026)

Condensed-Phase Quantum Chemistry
di: Robinson, Paul J., et al.
Pubblicazione: (2024)

Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
di: Dinh, Hieu Q., et al.
Pubblicazione: (2025)

A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
di: Baumgarten, Moritz K. A., et al.
Pubblicazione: (2026)

Ab initio surface chemistry with chemical accuracy
di: Ye, Hong-Zhou, et al.
Pubblicazione: (2023)

Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
di: Ni, Anton Z., et al.
Pubblicazione: (2025)

Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
di: Quispe, Juan Gomez, et al.
Pubblicazione: (2024)

Ab initio thermodynamics of liquid and solid water
di: Cheng, Bingqing, et al.
Pubblicazione: (2018)

Ab initio study on photocatalytic properties of PtSSe-WXY Janus heterostructures
di: Shastri, Shivprasad S., et al.
Pubblicazione: (2025)

Walking through Hilbert Space with Quantum Computers
di: Jiang, Tong, et al.
Pubblicazione: (2024)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
di: Zhang, Boqin, et al.
Pubblicazione: (2025)

Ab initio insights into plasmonic and strong-field contributions to H$_2$ dissociation on silver nanoshells
di: Koval, Natalia E., et al.
Pubblicazione: (2025)

Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond Timescales
di: Hänseroth, Jonas, et al.
Pubblicazione: (2025)

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

Ab initio quantum many-body description of superconducting trends in the cuprates
di: Cui, Zhi-Hao, et al.
Pubblicazione: (2023)

Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
di: Huang, Zigeng, et al.
Pubblicazione: (2024)

Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
di: Nakano, Kousuke, et al.
Pubblicazione: (2025)

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

Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
di: Cui, Zhi-Hao, et al.
Pubblicazione: (2023)

Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
di: Chandrasekharan, Sreejith Pallikkara, et al.
Pubblicazione: (2025)

Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
di: Kar, Ritama, et al.
Pubblicazione: (2023)

Ab initio calculation of electronic band structure of Cd$_{1-x}$Fe$_x$Se
di: Mehrabova, Matanat A., et al.
Pubblicazione: (2025)

Potential-Barrier Affinity Effect in Solid Systems
di: Xu, Qiang, et al.
Pubblicazione: (2025)

Quantifying the Role of Higher-Lying Excited States in Organic Emitters via Multistate Ab Initio Kinetic Modeling
di: He, Yue, et al.
Pubblicazione: (2025)

Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics
di: Stocks, Ryan, et al.
Pubblicazione: (2024)

Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
di: Bystrom, Kyle, et al.
Pubblicazione: (2023)

Load-Balanced Diffusion Monte Carlo Method with Lattice Regularization
di: Nakano, Kousuke, et al.
Pubblicazione: (2025)

Quantum Many-Body Simulations of Catalytic Metal Surfaces
di: Cao, Changsu, et al.
Pubblicazione: (2025)

Perspective on Moreau-Yosida Regularization in Density-Functional Theory
di: Penz, Markus, et al.
Pubblicazione: (2025)

Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries
di: Yang, Yuan-Chi, et al.
Pubblicazione: (2025)

Disentangling Cation-Polyanion Coupling in Solid Electrolytes: Which Anion Motion Dominates Cation Transport?
di: Li, Ke, et al.
Pubblicazione: (2025)

Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
di: Chaudhuri, Shayantan, et al.
Pubblicazione: (2024)

CH$_4$ and CO$_2$ Adsorption Mechanisms on Monolayer Graphenylene and their Effects on Optical and Electronic Properties
di: Aligayev, A., et al.
Pubblicazione: (2023)

Solid-liquid coexistence of the noble elements. I. Theory illustrated by the case of argon
di: Singh, Aditya N., et al.
Pubblicazione: (2020)

Polyurethane-Inspired CO2 Chemisorbent: Ab Initio Reaction Profiles
di: Chaban, Vitaly V.
Pubblicazione: (2025)

Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
di: Brezina, Krystof, et al.
Pubblicazione: (2025)

Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
di: Abraham, Ethan, et al.
Pubblicazione: (2025)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
di: Tian, Tian, et al.
Pubblicazione: (2024)

A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking
di: Akanda, Md Rakibul Karim, et al.
Pubblicazione: (2026)