Cover Image

On the practical applicability of modern DFT functionals for chemical computations. Case study of DM21 applicability for geometry optimization

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Kulaev, Kirill, Ryabov, Alexander, Medvedev, Michael, Burnaev, Evgeny, Vanovskiy, Vladimir
Format:	Preprint
Published:	2025
Subjects:	Computational Physics Materials Science Artificial Intelligence
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Self-Supervised Coarsening of Unstructured Grid with Automatic Differentiation
by: Shumilin, Sergei, et al.
Published: (2025)

Neural network atmospheric bias correction on heterogeneous data with fine‐scale dynamics preservation
by: Viktor Golikov, et al.
Published: (2026)

Mach-Zehnder Interferometer for spin waves: computing applications
by: Rivkin, Kirill A.
Published: (2024)

Data-Driven Uncertainty-Aware Forecasting of Sea Ice Conditions in the Gulf of Ob Based on Satellite Radar Imagery
by: Ailuro, Stefan Maria, et al.
Published: (2024)

A Method for Auto-Differentiation of the Voronoi Tessellation
by: Shumilin, Sergei, et al.
Published: (2023)

The Density of Cross-Persistence Diagrams and Its Applications
by: Mironenko, Alexander, et al.
Published: (2026)

Static manifolds with boundary: Their geometry and some uniqueness theorems
by: Medvedev, Vladimir
Published: (2024)

A Statistical Learning Perspective on Semi-dual Adversarial Neural Optimal Transport Solvers
by: Tarasov, Roman, et al.
Published: (2025)

Stainless steel in an electronically excited state
by: Medvedev, Nikita
Published: (2025)

Thermodynamic properties of CrMnFeCoNi high entropy alloy at elevated electronic temperatures
by: Medvedev, Nikita
Published: (2025)

A general framework for active space embedding methods: applications in quantum computing
by: Battaglia, Stefano, et al.
Published: (2024)

Learning of Population Dynamics: Inverse Optimization Meets JKO Scheme
by: Persiianov, Mikhail, et al.
Published: (2025)

Implementation and application of a DFT$+U$$+V$ approach within the all-electron FLAPW method
by: Beida, Wejdan, et al.
Published: (2025)

Online Algorithm for Aggregating Experts' Predictions with Unbounded Quadratic Loss
by: Korotin, Alexander, et al.
Published: (2025)

Mixability of Integral Losses: a Key to Efficient Online Aggregation of Functional and Probabilistic Forecasts
by: Korotin, Alexander, et al.
Published: (2019)

Gauge-invariant projector calculus for quantum state geometry and applications to observables in crystals
by: Mitscherling, Johannes, et al.
Published: (2024)

$^{27}$Al NMR spectroscopic and DFT computational study of the quadrupole coupling of aluminium in two polymorphs of the complex aluminium hydride CsAlH4
by: Zibrowius, Bodo, et al.
Published: (2024)

Resistance of refractory high-entropy alloys to ultrafast laser irradiation
by: Medvedev, Nikita
Published: (2025)

Effects of non-equilibrium in ultrafast irradiation of matter
by: Medvedev, Nikita
Published: (2025)

Selective nonthermal melting in phlogopite under ultrafast energy deposition
by: Medvedev, Nikita
Published: (2025)

Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability
by: Kumar, Ashwani, et al.
Published: (2024)

Measurements with Noise: Bayesian Optimization for Co-optimizing Noise and Property Discovery in Automated Experiments
by: Slautin, Boris N., et al.
Published: (2024)

Optoelectronic properties and performance optimization for photovoltaic applications of R3m-RbGeX$_3$ (X = Cl, Br, I) perovskites: A combined DFT and SCAPS-1D study
by: Dash, Piyush Kumar, et al.
Published: (2025)

Energy & Force Regression on DFT Trajectories is Not Enough for Universal Machine Learning Interatomic Potentials
by: Miret, Santiago, et al.
Published: (2025)

A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch
by: Li, Yue, et al.
Published: (2026)

AI-Guided Discovery of Novel Ionic Liquid Solvents for Industrial CO2 Capture
by: Garbelotto, Davide, et al.
Published: (2026)

Ultrafast Polarization Switching in BaTiO$_3$ Nanomaterial: Combined DFT and Coupled Oscillator Study
by: Zhilyaev, Petr, et al.
Published: (2023)

Polarized electromagnetic radiation by chiral media with time-dependent chiral chemical potential
by: Tuchin, Kirill
Published: (2025)

Damage mechanisms in polyalkenes irradiated with ultra-short XUV/x-ray laser pulses
by: Nikishev, N., et al.
Published: (2024)

Engineering and exploiting self-driven domain wall motion in ferrimagnets for neuromorphic computing applications
by: Brock, Jeffrey A., et al.
Published: (2025)

EBES: Easy Benchmarking for Event Sequences
by: Osin, Dmitry, et al.
Published: (2024)

Tunable and responsive photonic bio‐inspired materials and their applications
by: Jisoo Jeon, et al.
Published: (2024)

Distributed genetic algorithm for application placement in the compute continuum leveraging infrastructure nodes for optimization
by: Guerrero, Carlos, et al.
Published: (2024)

An accurate alternative to hybrid functionals for germanium: DFT+$α$
by: Abdurrazaq, Abdulgaffar, et al.
Published: (2025)

How scanning probe microscopy can be supported by Artificial Intelligence and quantum computing
by: Pregowska, Agnieszka, et al.
Published: (2024)

Edge-wise Topological Divergence Gaps: Guiding Search in Combinatorial Optimization
by: Trofimov, Ilya, et al.
Published: (2025)

High-Throughput Studies of Novel Magnetic Materials in Borides
by: Zhang, Zhen, et al.
Published: (2025)

G-CUT3R: Guided 3D Reconstruction with Camera and Depth Prior Integration
by: Khafizov, Ramil, et al.
Published: (2025)

RTD-Lite: Scalable Topological Analysis for Comparing Weighted Graphs in Learning Tasks
by: Tulchinskii, Eduard, et al.
Published: (2025)

Loss Barcode: A Topological Measure of Escapability in Loss Landscapes
by: Barannikov, Serguei, et al.
Published: (2020)