Guardado en:
| Autores principales: | Sharma, Abhiraj, Suryanarayana, Phanish |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2601.08745 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes
por: Sharma, Abhiraj, et al.
Publicado: (2024)
por: Sharma, Abhiraj, et al.
Publicado: (2024)
Efficient real space formalism for hybrid density functionals
por: Jing, Xin, et al.
Publicado: (2024)
por: Jing, Xin, et al.
Publicado: (2024)
Real-space Hubbard-corrected density functional theory
por: Bhowmik, Sayan, et al.
Publicado: (2025)
por: Bhowmik, Sayan, et al.
Publicado: (2025)
GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
por: Jing, Xin, et al.
Publicado: (2025)
por: Jing, Xin, et al.
Publicado: (2025)
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
por: Timmerman, Lucas R., et al.
Publicado: (2024)
por: Timmerman, Lucas R., et al.
Publicado: (2024)
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
por: Zhang, Boqin, et al.
Publicado: (2025)
por: Zhang, Boqin, et al.
Publicado: (2025)
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
por: Tian, Tian, et al.
Publicado: (2024)
por: Tian, Tian, et al.
Publicado: (2024)
Spectral scheme for atomic structure calculations in density functional theory
por: Bhowmik, Sayan, et al.
Publicado: (2024)
por: Bhowmik, Sayan, et al.
Publicado: (2024)
Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
por: Trivedi, Shubhang Krishnakant, et al.
Publicado: (2025)
por: Trivedi, Shubhang Krishnakant, et al.
Publicado: (2025)
Ab initio study of strain-driven vacancy clustering in aluminum
por: Bhowmik, Sayan, et al.
Publicado: (2025)
por: Bhowmik, Sayan, et al.
Publicado: (2025)
Low-Scaling algorithms for $GW$ and constrained random phase approximation using symmetry-adapted interpolative separable density fitting
por: Yeh, Chia-Nan, et al.
Publicado: (2024)
por: Yeh, Chia-Nan, et al.
Publicado: (2024)
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
por: Kelley, Michelle M., et al.
Publicado: (2024)
por: Kelley, Michelle M., et al.
Publicado: (2024)
Machine learning the derivative discontinuity of density-functional theory
por: Gedeon, Johannes, et al.
Publicado: (2021)
por: Gedeon, Johannes, et al.
Publicado: (2021)
Extending spin-lattice relaxation theory to three-phonon processes
por: Chanda, Nilanjana, et al.
Publicado: (2026)
por: Chanda, Nilanjana, et al.
Publicado: (2026)
Towards an understanding of magnesium in a biological environment: A density functional theory study
por: Naurin, Miranda, et al.
Publicado: (2026)
por: Naurin, Miranda, et al.
Publicado: (2026)
Revisiting density-functional theory of the total current density
por: Laestadius, Andre, et al.
Publicado: (2020)
por: Laestadius, Andre, et al.
Publicado: (2020)
Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
por: Cui, Zhi-Hao, et al.
Publicado: (2023)
por: Cui, Zhi-Hao, et al.
Publicado: (2023)
Use of multigrids to reduce the cost of performing interpolative separable density fitting
por: Smyser, Kori E., et al.
Publicado: (2024)
por: Smyser, Kori E., et al.
Publicado: (2024)
Practical and accurate density functionals for transition-metal heterogeneous catalysis
por: Shi, Benjamin X., et al.
Publicado: (2026)
por: Shi, Benjamin X., et al.
Publicado: (2026)
Non-adiabatic perturbation theory of the exact factorisation
por: Tu, Matisse Wei-Yuan, et al.
Publicado: (2025)
por: Tu, Matisse Wei-Yuan, et al.
Publicado: (2025)
Can machines learn density functionals? Past, present, and future of ML in DFT
por: Akashi, Ryosuke, et al.
Publicado: (2025)
por: Akashi, Ryosuke, et al.
Publicado: (2025)
A general formalism for machine-learning models based on multipolar-spherical harmonics
por: Domina, Michelangelo, et al.
Publicado: (2025)
por: Domina, Michelangelo, et al.
Publicado: (2025)
Spin migration in density functional theory: energy, potential and density perspectives
por: Hayman, Alon, et al.
Publicado: (2024)
por: Hayman, Alon, et al.
Publicado: (2024)
Foundations of the ionization potential condition for localized electron removal in density functional theory
por: Ohad, Guy, et al.
Publicado: (2025)
por: Ohad, Guy, et al.
Publicado: (2025)
Geometric theory of constrained Schrödinger dynamics with application to time-dependent density-functional theory on a finite lattice
por: Cancès, Eric, et al.
Publicado: (2026)
por: Cancès, Eric, et al.
Publicado: (2026)
Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
por: Zhang, Boqin, et al.
Publicado: (2023)
por: Zhang, Boqin, et al.
Publicado: (2023)
Rational regulation strategies of interstitial localized electrons in electride: A density functional theory study
por: Zhang, L., et al.
Publicado: (2025)
por: Zhang, L., et al.
Publicado: (2025)
Adsorption of molecular hydrogen on honeycomb ZnO monolayers: A quantum density-functional theory perspective
por: Martinez-Mesa, Aliezer, et al.
Publicado: (2024)
por: Martinez-Mesa, Aliezer, et al.
Publicado: (2024)
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
por: Vijay, Sudarshan, et al.
Publicado: (2025)
por: Vijay, Sudarshan, et al.
Publicado: (2025)
Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
por: Allen, Tucker, et al.
Publicado: (2025)
por: Allen, Tucker, et al.
Publicado: (2025)
Conductivity of an electron coupled to anharmonic phonons
por: Fetherolf, Jonathan H., et al.
Publicado: (2022)
por: Fetherolf, Jonathan H., et al.
Publicado: (2022)
QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
por: Fioccola, Simone, et al.
Publicado: (2025)
por: Fioccola, Simone, et al.
Publicado: (2025)
Automated all-functionals infrared and Raman spectra
por: Bastonero, Lorenzo, et al.
Publicado: (2023)
por: Bastonero, Lorenzo, et al.
Publicado: (2023)
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
por: Kanungo, Bikash, et al.
Publicado: (2024)
por: Kanungo, Bikash, et al.
Publicado: (2024)
Beyond theory driven discovery: hot random search and datum derived structures
por: Pickard, Chris J.
Publicado: (2024)
por: Pickard, Chris J.
Publicado: (2024)
Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
por: Goldstein, Garry
Publicado: (2024)
por: Goldstein, Garry
Publicado: (2024)
Dissipative split-charge formalism: Ohm's law, Nyquist noise, and non-contact friction
por: Müser, Martin H.
Publicado: (2024)
por: Müser, Martin H.
Publicado: (2024)
Equivariant neural network for Green's functions of molecules and materials
por: Dong, Xinyang, et al.
Publicado: (2023)
por: Dong, Xinyang, et al.
Publicado: (2023)
Predicting electronic screening for fast Koopmans spectral functional calculations
por: Schubert, Yannick, et al.
Publicado: (2024)
por: Schubert, Yannick, et al.
Publicado: (2024)
Gap edge eigenpairs from density matrix purification using moments of the Dirac distribution
por: Truflandier, Lionel Alexandre
Publicado: (2026)
por: Truflandier, Lionel Alexandre
Publicado: (2026)
Ejemplares similares
-
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes
por: Sharma, Abhiraj, et al.
Publicado: (2024) -
Efficient real space formalism for hybrid density functionals
por: Jing, Xin, et al.
Publicado: (2024) -
Real-space Hubbard-corrected density functional theory
por: Bhowmik, Sayan, et al.
Publicado: (2025) -
GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
por: Jing, Xin, et al.
Publicado: (2025) -
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
por: Timmerman, Lucas R., et al.
Publicado: (2024)