DLPNO-MP2 for Periodic Systems using Megacell Embedding
Fuente:
arXiv
Saved in:
| Main Authors: | Zhu, Andrew, Nejad, Arman, Komonvasee, Poramas, Sorathia, Kesha, Tew, David P. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
DLPNO-MP2 with Periodic Boundary Conditions
by: Nejad, Arman, et al.
Published: (2025)
by: Nejad, Arman, et al.
Published: (2025)
Surface adsorption at the thermodynamic limit using periodic DLPNO-MP2 theory: A study of CO on MgO at dilute and dense coverages
by: Zhu, Andrew, et al.
Published: (2025)
by: Zhu, Andrew, et al.
Published: (2025)
Wannier function localisation using Bloch intrinsic atomic orbitals
by: Zhu, Andrew, et al.
Published: (2024)
by: Zhu, Andrew, et al.
Published: (2024)
Engineering Graphene Nanoribbons via Periodically Embedding Oxygen Atoms
by: Zhao, Yan, et al.
Published: (2025)
by: Zhao, Yan, et al.
Published: (2025)
An Efficient scaled opposite-spin MP2 method for periodic systems
by: Haritan, Idan, et al.
Published: (2025)
by: Haritan, Idan, et al.
Published: (2025)
Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
by: Kenning, Gregory G. V., et al.
Published: (2026)
by: Kenning, Gregory G. V., et al.
Published: (2026)
Polarizable Embedding QM/MM for Periodic Systems
by: Bessner, Julian, et al.
Published: (2026)
by: Bessner, Julian, et al.
Published: (2026)
Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
by: Leano, Remi J., et al.
Published: (2024)
by: Leano, Remi J., et al.
Published: (2024)
Non-hermitian Green's function theory with $N$-body interactions: the coupled-cluster similarity transformation
by: Coveney, Christopher J. N., et al.
Published: (2025)
by: Coveney, Christopher J. N., et al.
Published: (2025)
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
by: Stojkovic, Marija, et al.
Published: (2024)
by: Stojkovic, Marija, 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)
Accelerated Inorganic Electrides Discovery by Generative Models and Hierarchical Screening
by: Tao, Shuo, et al.
Published: (2026)
by: Tao, Shuo, et al.
Published: (2026)
Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
Potential-Barrier Affinity Effect in Solid Systems
by: Xu, Qiang, et al.
Published: (2025)
by: Xu, Qiang, et al.
Published: (2025)
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
by: Timmerman, Lucas R., et al.
Published: (2024)
by: Timmerman, Lucas R., et al.
Published: (2024)
A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
by: Canestraight, Annabelle, et al.
Published: (2026)
by: Canestraight, Annabelle, et al.
Published: (2026)
Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
by: Hillenbrand, Christopher, et al.
Published: (2024)
by: Hillenbrand, Christopher, et al.
Published: (2024)
Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond Timescales
by: Hänseroth, Jonas, et al.
Published: (2025)
by: Hänseroth, Jonas, et al.
Published: (2025)
Accelerating point defect simulations using data-driven and machine learning approaches
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026)
by: Mannodi-Kanakkithodi, Arun, 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)
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
by: Annaberdiyev, Abdulgani, et al.
Published: (2024)
by: Annaberdiyev, Abdulgani, et al.
Published: (2024)
doped: Python toolkit for robust and repeatable charged defect supercell calculations
by: Kavanagh, Seán R., et al.
Published: (2024)
by: Kavanagh, Seán R., et al.
Published: (2024)
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
by: Elsborg, Jonas, et al.
Published: (2026)
by: Elsborg, Jonas, et al.
Published: (2026)
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)
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)
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
by: Tian, Tian, et al.
Published: (2024)
by: Tian, Tian, et al.
Published: (2024)
Atomic Decompositions of Periodic Electronic-Structure Simulations
by: Zamok, Luna, et al.
Published: (2024)
by: Zamok, Luna, et al.
Published: (2024)
Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
by: Sun, Liang, et al.
Published: (2025)
by: Sun, Liang, et al.
Published: (2025)
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)
Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors
by: Franzke, Yannick J., et al.
Published: (2023)
by: Franzke, Yannick J., et al.
Published: (2023)
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
by: Wang, Yuanheng, et al.
Published: (2024)
by: Wang, Yuanheng, et al.
Published: (2024)
Elastic properties of silicene: Spinodal instabilities
by: Herrero, Carlos P., et al.
Published: (2025)
by: Herrero, Carlos P., et al.
Published: (2025)
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)
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
by: Kar, Ritama, et al.
Published: (2023)
by: Kar, Ritama, et al.
Published: (2023)
Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
by: Gaul, Konstantin
Published: (2026)
by: Gaul, Konstantin
Published: (2026)
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)
Periodic Local Coupled-Cluster Theory for Insulators and Metals
by: Ye, Hong-Zhou, et al.
Published: (2024)
by: Ye, Hong-Zhou, et al.
Published: (2024)
Multiscale, Techno-economic Evaluation of Isoreticular Series of CALF-20 for Biogas Upgrading using a Pressure/Vacuum Swing Adsorption (PVSA) Process
by: Shin, Changdon, et al.
Published: (2025)
by: Shin, Changdon, et al.
Published: (2025)
Similar Items
-
DLPNO-MP2 with Periodic Boundary Conditions
by: Nejad, Arman, et al.
Published: (2025) -
Surface adsorption at the thermodynamic limit using periodic DLPNO-MP2 theory: A study of CO on MgO at dilute and dense coverages
by: Zhu, Andrew, et al.
Published: (2025) -
Wannier function localisation using Bloch intrinsic atomic orbitals
by: Zhu, Andrew, et al.
Published: (2024) -
Engineering Graphene Nanoribbons via Periodically Embedding Oxygen Atoms
by: Zhao, Yan, et al.
Published: (2025) -
An Efficient scaled opposite-spin MP2 method for periodic systems
by: Haritan, Idan, et al.
Published: (2025)