A new Green's function formalism for kinetic energy density functional for atomic and molecular system: Emergence of $N-$dependence using model potentials
Fuente:
arXiv
Saved in:
| Main Authors: | Priya, Sadhukhan, Mainak |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems
by: Priya, Priya, et al.
Published: (2025)
by: Priya, Priya, et al.
Published: (2025)
Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
by: Dupuy, Lucien, et al.
Published: (2026)
by: Dupuy, Lucien, et al.
Published: (2026)
A direct approach to computing the non-interacting kinetic energy functional
by: Kumar, Dharamveer, et al.
Published: (2025)
by: Kumar, Dharamveer, et al.
Published: (2025)
Spin migration in density functional theory: energy, potential and density perspectives
by: Hayman, Alon, et al.
Published: (2024)
by: Hayman, Alon, et al.
Published: (2024)
Exchange-correlation energy from Green's functions
by: Crisostomo, Steven, et al.
Published: (2024)
by: Crisostomo, Steven, et al.
Published: (2024)
GW with hybrid functionals for large molecular systems
by: Allen, Tucker, et al.
Published: (2024)
by: Allen, Tucker, et al.
Published: (2024)
Exactly factorized molecular Kohn-Sham density functional theory
by: Dupuy, Lucien, et al.
Published: (2026)
by: Dupuy, Lucien, et al.
Published: (2026)
Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)
by: Schirmer, Jochen
Published: (2024)
Efficient real space formalism for hybrid density functionals
by: Jing, Xin, et al.
Published: (2024)
by: Jing, Xin, et al.
Published: (2024)
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)
by: Lara, Anthony O., et al.
Published: (2025)
The structure of the density-potential mapping. Part I: Standard density-functional theory
by: Penz, Markus, et al.
Published: (2022)
by: Penz, Markus, et al.
Published: (2022)
Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
by: Visentin, Giorgio, et al.
Published: (2025)
by: Visentin, Giorgio, et al.
Published: (2025)
Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
by: Dupuy, Lucien, et al.
Published: (2026)
by: Dupuy, Lucien, et al.
Published: (2026)
Block Tensor Decomposition: A dual grid scheme with formal O(N3) for THC decomposition of molecular systems
by: Zhang, Yueyang, et al.
Published: (2025)
by: Zhang, Yueyang, et al.
Published: (2025)
Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory
by: Taylor, Samuel S., et al.
Published: (2024)
by: Taylor, Samuel S., et al.
Published: (2024)
Time-dependent density functional theory investigation of the formation of H$^{3+}$ from alkanes
by: Jiang, C., et al.
Published: (2025)
by: Jiang, C., et al.
Published: (2025)
Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bond
by: Takahashi, Hideaki
Published: (2025)
by: Takahashi, Hideaki
Published: (2025)
Density dependent embedding potentials for piecewise exact densities
by: Wesolowski, Tomasz Adam
Published: (2025)
by: Wesolowski, Tomasz Adam
Published: (2025)
Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
by: Janesko, Benjamin G.
Published: (2025)
by: Janesko, Benjamin G.
Published: (2025)
Exchange energies with forces in density-functional theory
by: Tancogne-Dejean, Nicolas, et al.
Published: (2022)
by: Tancogne-Dejean, Nicolas, et al.
Published: (2022)
Non-empirical prediction of the length-dependent ionization potential in molecular chains
by: Ohad, Guy, et al.
Published: (2024)
by: Ohad, Guy, et al.
Published: (2024)
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
by: Liang, Jiashu, et al.
Published: (2026)
by: Liang, Jiashu, et al.
Published: (2026)
Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
by: Weber, Lukas, et al.
Published: (2026)
by: Weber, Lukas, et al.
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)
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)
Wannier function localisation using Bloch intrinsic atomic orbitals
by: Zhu, Andrew, et al.
Published: (2024)
by: Zhu, Andrew, et al.
Published: (2024)
"Ensemblization" of density functional theory
by: Gould, Tim, et al.
Published: (2025)
by: Gould, Tim, et al.
Published: (2025)
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)
Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
by: Selenius, Elli, et al.
Published: (2023)
by: Selenius, Elli, et al.
Published: (2023)
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
by: Bazantes, Jorge Vega, et al.
Published: (2026)
by: Bazantes, Jorge Vega, et al.
Published: (2026)
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
by: Ray, Dhyey, et al.
Published: (2025)
by: Ray, Dhyey, et al.
Published: (2025)
Time-dependent density-functional study of intermolecular Coulombic decay for 2a$_1$ ionized water dimer
by: Wang, Kedong, et al.
Published: (2025)
by: Wang, Kedong, et al.
Published: (2025)
Time-dependent density functional theory study of strong-field laser-induced coulomb explosion of the HCl dimer
by: Jiang, Chen, et al.
Published: (2026)
by: Jiang, Chen, et al.
Published: (2026)
Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities
by: Aklilu, Yetmgeta, et al.
Published: (2025)
by: Aklilu, Yetmgeta, et al.
Published: (2025)
Ensemble density functional theory of ground and excited energy levels
by: Fromager, Emmanuel
Published: (2024)
by: Fromager, Emmanuel
Published: (2024)
Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
by: Moqvist, Selma, et al.
Published: (2024)
by: Moqvist, Selma, et al.
Published: (2024)
Foundations of the ionization potential condition for localized electron removal in density functional theory
by: Ohad, Guy, et al.
Published: (2025)
by: Ohad, Guy, et al.
Published: (2025)
Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
by: Boyer, Nicholas J., et al.
Published: (2026)
by: Boyer, Nicholas J., et al.
Published: (2026)
Renormalization group approach to second-order Green's function theory
by: Krieger, Joshua, et al.
Published: (2025)
by: Krieger, Joshua, et al.
Published: (2025)
A density-functional perspective on force fields
by: Sheng, Nan
Published: (2026)
by: Sheng, Nan
Published: (2026)
Similar Items
-
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems
by: Priya, Priya, et al.
Published: (2025) -
Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
by: Dupuy, Lucien, et al.
Published: (2026) -
A direct approach to computing the non-interacting kinetic energy functional
by: Kumar, Dharamveer, et al.
Published: (2025) -
Spin migration in density functional theory: energy, potential and density perspectives
by: Hayman, Alon, et al.
Published: (2024) -
Exchange-correlation energy from Green's functions
by: Crisostomo, Steven, et al.
Published: (2024)