Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
Fuente:
arXiv
Saved in:
| Main Authors: | Göllmann, Niklas, Ludwig, Matthew R., Wind, Peter, Ratcliff, Laura, Frediani, Luca |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Full Breit Hamiltonian in the Multiwavelets Framework
by: Tantardini, Christian, et al.
Published: (2023)
by: Tantardini, Christian, et al.
Published: (2023)
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
by: Nibbi, Martina, et al.
Published: (2025)
by: Nibbi, Martina, et al.
Published: (2025)
4-component Relativistic Calculations in a Multiwavelet Basis with Improved Convergence
by: Masotti, Jacopo, et al.
Published: (2023)
by: Masotti, Jacopo, et al.
Published: (2023)
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
by: Brakestad, Anders, et al.
Published: (2023)
by: Brakestad, Anders, et al.
Published: (2023)
VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
by: Bjørgve, Magnar, et al.
Published: (2024)
by: Bjørgve, Magnar, et al.
Published: (2024)
Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method
by: Ralli, Alexis, et al.
Published: (2025)
by: Ralli, Alexis, et al.
Published: (2025)
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
by: Abraham, Ethan, et al.
Published: (2025)
by: Abraham, Ethan, et al.
Published: (2025)
Exploiting the Variational Quantum Eigensolver for Determining Ground State Energy of Protocatechuic Acid
by: de Jesus, Gleydson Fernandes, et al.
Published: (2024)
by: de Jesus, Gleydson Fernandes, et al.
Published: (2024)
Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
by: Kundu, Arpan, et al.
Published: (2024)
by: Kundu, Arpan, et al.
Published: (2024)
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
by: Sun, Qiming, et al.
Published: (2026)
by: Sun, Qiming, et al.
Published: (2026)
Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics
by: Stocks, Ryan, et al.
Published: (2024)
by: Stocks, Ryan, et al.
Published: (2024)
Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)
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)
Elucidating the Inter-system Crossing of the Nitrogen-Vacancy Center up to Megabar Pressures
by: Huang, Benchen, et al.
Published: (2025)
by: Huang, Benchen, et al.
Published: (2025)
Fabrication of Spin-1/2 Heisenberg Antiferromagnetic Chains via Combined On-surface Synthesis and Reduction for Spinon Detection
by: Su, Xuelei, et al.
Published: (2024)
by: Su, Xuelei, et al.
Published: (2024)
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
by: Castro, Alejandro, et al.
Published: (2025)
by: Castro, Alejandro, et al.
Published: (2025)
Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
by: Xin, Zaizhou, et al.
Published: (2025)
by: Xin, Zaizhou, et al.
Published: (2025)
Designing Optically Addressable Nitrogen-Vacancy Centers in Ultra-Small Nanodiamonds: Insights from First-Principles Calculations
by: Kundu, Arpan, et al.
Published: (2024)
by: Kundu, Arpan, et al.
Published: (2024)
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)
Machine learning the derivative discontinuity of density-functional theory
by: Gedeon, Johannes, et al.
Published: (2021)
by: Gedeon, Johannes, et al.
Published: (2021)
Frequency- and time-resolved second order quantum coherence function of IDTBT single-molecule fluorescence
by: Li, Quanwei, et al.
Published: (2026)
by: Li, Quanwei, et al.
Published: (2026)
Theoretical investigation of non-Förster exciton transfer mechanisms in perylene diimide donor, phenylene bridge, and terrylene diimide acceptor systems
by: Yang, Lei, et al.
Published: (2026)
by: Yang, Lei, et al.
Published: (2026)
Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)
by: Penz, Markus, et al.
Published: (2024)
On the importance of experimental details: A Comment on "Non-Polaritonic Effects in Cavity-Modified Photochemistry"
by: Schwartz, Tal, et al.
Published: (2024)
by: Schwartz, Tal, et al.
Published: (2024)
Enhancing the ODMR Signal of Organic Molecular Qubits
by: Poh, Yong Rui, et al.
Published: (2024)
by: Poh, Yong Rui, et al.
Published: (2024)
Unraveling a cavity induced molecular polarization mechanism from collective vibrational strong coupling
by: Sidler, Dominik, et al.
Published: (2023)
by: Sidler, Dominik, et al.
Published: (2023)
A Further Comparison of MPS and TTNS for Nonadiabatic Dynamics of Exciton Dissociation
by: Li, Weitang, et al.
Published: (2025)
by: Li, Weitang, et al.
Published: (2025)
Simulation of Atomic Layer Deposition with a Quantum Computer
by: Plekhanov, Evgeny, et al.
Published: (2025)
by: Plekhanov, Evgeny, et al.
Published: (2025)
Mind the Gap: From Resolving Theoretical Foundations of Chiral(ity)-Induced Spin Selectivity to Pioneering Implementations in Quantum Sensing
by: Foo, Yan Xi, et al.
Published: (2025)
by: Foo, Yan Xi, et al.
Published: (2025)
Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure
by: Sansone, Giacomo, et al.
Published: (2026)
by: Sansone, Giacomo, et al.
Published: (2026)
An Efficient scaled opposite-spin MP2 method for periodic systems
by: Haritan, Idan, et al.
Published: (2025)
by: Haritan, Idan, et al.
Published: (2025)
First-Principles Electronegativity Scale from the Atomic Mean Inner Potential
by: Zheng, Jin-Cheng
Published: (2026)
by: Zheng, Jin-Cheng
Published: (2026)
Enhancing Spin Coherence of Optically-Addressed Molecular Qubit by Nuclear Spin Hyperpolarization
by: Li, Boning, et al.
Published: (2026)
by: Li, Boning, et al.
Published: (2026)
Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO$_6^{8-}$ unit of BaTiO$_3$ Crystal: Photoemission Spectra and Ferroelectricity
by: Sah, Mantu Kumar, et al.
Published: (2025)
by: Sah, Mantu Kumar, et al.
Published: (2025)
Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
by: Di Paola, Cono, et al.
Published: (2023)
by: Di Paola, Cono, et al.
Published: (2023)
Effective theory of quantum phases in the dipolar planar rotor chain
by: de Oliveira, Estêvão V. B., et al.
Published: (2026)
by: de Oliveira, Estêvão V. B., et al.
Published: (2026)
Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits
by: Poh, Yong Rui, et al.
Published: (2024)
by: Poh, Yong Rui, et al.
Published: (2024)
Nonequilibrium relaxation exponentially delays the onset of quantum diffusion
by: Bhattacharyya, Srijan, et al.
Published: (2024)
by: Bhattacharyya, Srijan, et al.
Published: (2024)
Exploring Overlapping Mechanisms of Dynamic Nuclear Polarization in Type 1b HPHT Diamond
by: Sheehan, Brendan C., et al.
Published: (2025)
by: Sheehan, Brendan C., et al.
Published: (2025)
Ground-States for Metals from Converged Coupled Cluster Calculations
by: Schäfer, Tobias
Published: (2024)
by: Schäfer, Tobias
Published: (2024)
Similar Items
-
Full Breit Hamiltonian in the Multiwavelets Framework
by: Tantardini, Christian, et al.
Published: (2023) -
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
by: Nibbi, Martina, et al.
Published: (2025) -
4-component Relativistic Calculations in a Multiwavelet Basis with Improved Convergence
by: Masotti, Jacopo, et al.
Published: (2023) -
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
by: Brakestad, Anders, et al.
Published: (2023) -
VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
by: Bjørgve, Magnar, et al.
Published: (2024)