Use of multigrids to reduce the cost of performing interpolative separable density fitting
Fuente:
arXiv
Saved in:
| Main Authors: | Smyser, Kori E., White, Alec, Sharma, Sandeep |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
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)
by: Yeh, Chia-Nan, et al.
Published: (2024)
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)
by: Li, Rui, et al.
Published: (2026)
Hamiltonian transformation for accurate and efficient band structure interpolation
by: Wu, Kai, et al.
Published: (2022)
by: Wu, Kai, et al.
Published: (2022)
Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
by: Sharma, Abhiraj, et al.
Published: (2026)
by: Sharma, Abhiraj, et al.
Published: (2026)
Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
by: Sharma, Vidushi, et al.
Published: (2024)
by: Sharma, Vidushi, et al.
Published: (2024)
Electrochemical performance and diffusion kinetics of a NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C cathode for low-cost sodium-ion batteries
by: Sharma, Madhav, et al.
Published: (2025)
by: Sharma, Madhav, et al.
Published: (2025)
Efficient real space formalism for hybrid density functionals
by: Jing, Xin, et al.
Published: (2024)
by: Jing, Xin, et al.
Published: (2024)
Real-space Hubbard-corrected density functional theory
by: Bhowmik, Sayan, et al.
Published: (2025)
by: Bhowmik, Sayan, et al.
Published: (2025)
Practical and accurate density functionals for transition-metal heterogeneous catalysis
by: Shi, Benjamin X., et al.
Published: (2026)
by: Shi, Benjamin X., et al.
Published: (2026)
Can machines learn density functionals? Past, present, and future of ML in DFT
by: Akashi, Ryosuke, et al.
Published: (2025)
by: Akashi, Ryosuke, et al.
Published: (2025)
Towards an understanding of magnesium in a biological environment: A density functional theory study
by: Naurin, Miranda, et al.
Published: (2026)
by: Naurin, Miranda, et al.
Published: (2026)
Gap edge eigenpairs from density matrix purification using moments of the Dirac distribution
by: Truflandier, Lionel Alexandre
Published: (2026)
by: Truflandier, Lionel Alexandre
Published: (2026)
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
by: Kelley, Michelle M., et al.
Published: (2024)
by: Kelley, Michelle M., et al.
Published: (2024)
Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
by: Bhattacharyya, Srijan, et al.
Published: (2024)
by: Bhattacharyya, Srijan, et al.
Published: (2024)
Rapidly Screening the Correlation Between the Rotational Mobility and the Hydrogen Bonding Strength of Confined Water
by: Beaton, Alec A., et al.
Published: (2023)
by: Beaton, Alec A., et al.
Published: (2023)
Machine learning the derivative discontinuity of density-functional theory
by: Gedeon, Johannes, et al.
Published: (2021)
by: Gedeon, Johannes, et al.
Published: (2021)
Photochemistry upon charge separation in triphenylamine derivatives from fs to $\mathrmμ$s
by: Brockmann, Hendrik J., et al.
Published: (2024)
by: Brockmann, Hendrik J., et al.
Published: (2024)
Accuracy and Limitations of Machine-Learned Interatomic Potentials for Magnetic Systems: A Case Study on Fe-Cr-C
by: Khazieva, E. O., et al.
Published: (2025)
by: Khazieva, E. O., et al.
Published: (2025)
Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave Formalism
by: Sharma, Vidushi, et al.
Published: (2025)
by: Sharma, Vidushi, et al.
Published: (2025)
Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
by: Jiao, Shizhe, et al.
Published: (2022)
by: Jiao, Shizhe, et al.
Published: (2022)
On the role of crack electrolyte wetting in the degradation and performance of battery active particles
by: Luza-Vega, S., et al.
Published: (2026)
by: Luza-Vega, S., et al.
Published: (2026)
Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses
by: Americo, Stefano, et al.
Published: (2025)
by: Americo, Stefano, et al.
Published: (2025)
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
by: Singh, Yashpal, et al.
Published: (2026)
by: Singh, Yashpal, et al.
Published: (2026)
Machine learning classification of local environments in molecular crystals
by: Kuroshima, Daisuke, et al.
Published: (2024)
by: Kuroshima, Daisuke, et al.
Published: (2024)
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
by: Peeketi, Akhil Reddy, et al.
Published: (2026)
by: Peeketi, Akhil Reddy, et al.
Published: (2026)
Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
by: Sagredo, Francisca, et al.
Published: (2024)
by: Sagredo, Francisca, et al.
Published: (2024)
The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
by: Zhou, E, et al.
Published: (2022)
by: Zhou, E, et al.
Published: (2022)
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)
by: Zhang, Boqin, et al.
Published: (2025)
Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
by: Khrabry, Alexander, et al.
Published: (2024)
by: Khrabry, Alexander, et al.
Published: (2024)
Revisiting density-functional theory of the total current density
by: Laestadius, Andre, et al.
Published: (2020)
by: Laestadius, Andre, et al.
Published: (2020)
Toward reducing the formation temperature of diopside via wet-chemical synthesis routes using chloride precursors
by: Namvar, N., et al.
Published: (2025)
by: Namvar, N., et al.
Published: (2025)
Real-Time Coupled Electron-Nuclear Dynamics of Chemical Bond Formation: Hydrogen Scattering from a Semiconductor Surface
by: Shi, Jialong, et al.
Published: (2025)
by: Shi, Jialong, et al.
Published: (2025)
In-phase current and temperature oscillations reduce PEM fuel cell resistivity: A modeling study
by: Kulikovsky, Andrei
Published: (2026)
by: Kulikovsky, Andrei
Published: (2026)
Towards superior van der Waals density functionals for molecular crystals
by: Fedorov, Dmitry V., et al.
Published: (2025)
by: Fedorov, Dmitry V., et al.
Published: (2025)
Nanoscale and Element-Specific Lattice Temperature Measurements using Core-Loss Electron Energy-Loss Spectroscopy
by: Palmer, Levi D., et al.
Published: (2024)
by: Palmer, Levi D., et al.
Published: (2024)
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
by: Kanungo, Bikash, et al.
Published: (2024)
by: Kanungo, Bikash, et al.
Published: (2024)
DPA-2: a large atomic model as a multi-task learner
by: Zhang, Duo, et al.
Published: (2023)
by: Zhang, Duo, et al.
Published: (2023)
A diffuse-interface model for predicting the evolution of metallic negative electrodes and interfacial voids in solid-state batteries with homogeneous and polycrystalline solid electrolyte separators
by: Chatterjee, Sourav, et al.
Published: (2024)
by: Chatterjee, Sourav, et al.
Published: (2024)
Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
by: Peng, Linqing, et al.
Published: (2025)
by: Peng, Linqing, et al.
Published: (2025)
Topological descriptors for the electron density of inorganic solids
by: Szymanski, Nathan J., et al.
Published: (2025)
by: Szymanski, Nathan J., et al.
Published: (2025)
Similar Items
-
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) -
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026) -
Hamiltonian transformation for accurate and efficient band structure interpolation
by: Wu, Kai, et al.
Published: (2022) -
Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
by: Sharma, Abhiraj, et al.
Published: (2026) -
Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
by: Sharma, Vidushi, et al.
Published: (2024)