:: Library Catalog

Imagen de Portada

Guardado en:

Detalles Bibliográficos
Autores principales:	Daas, Kimberly J., Klute, Eveline, Seidl, Michael, Gori-Giorgi, Paola
Formato:	Preprint
Publicado:	2024
Materias:	Chemical Physics
Acceso en línea:	https://arxiv.org/abs/2402.01384
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Strong coupling Møller-Plesset perturbation theory
por: Moutaoukal, Yassir El, et al.
Publicado: (2025)

Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
por: Tucker, Gabrielle B., et al.
Publicado: (2026)

Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
por: Quiton, Stephen Jon, et al.
Publicado: (2026)

Prediction of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and Scaled same-spin second order Møller-Plesset perturbation theory
por: Sánchez, Hernán R.
Publicado: (2019)

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory
por: Shumberger, Brendan M., et al.
Publicado: (2025)

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles
por: Shumberger, Brendan M., et al.
Publicado: (2024)

Using Matrix-Free Tensor-Network Optimizations to Construct a Reduced-Scaling and Robust Second-Order Møller-Plesset Theory
por: Pierce, Karl, et al.
Publicado: (2025)

Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
por: Cui, Zhi-Hao, et al.
Publicado: (2023)

Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
por: Pham, Khanh Ngoc, et al.
Publicado: (2024)

Ensemble Time-Dependent Density Functional Theory
por: Daas, Kimberly J., et al.
Publicado: (2025)

Optimal transport distances to characterise electronic excitations
por: Lieberherr, Annina Z., et al.
Publicado: (2023)

NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
por: Burger, Sophia, et al.
Publicado: (2021)

Approximate normalizations for approximate density functionals
por: Clay, Adam, et al.
Publicado: (2025)

Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
por: Navarro-Rodríguez, Sara, et al.
Publicado: (2026)

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
por: Ehlert, Sebastian, et al.
Publicado: (2025)

Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation
por: Bystrom, Kyle, et al.
Publicado: (2025)

Restricted Open-shell cluster Mean-Field theory for Strongly Correlated Systems
por: Bachhar, Arnab, et al.
Publicado: (2024)

Optimizing Conical Intersections Without Explicit Use of Non-Adiabatic Couplings
por: García, Juan Sanz, et al.
Publicado: (2024)

Open-shell Tensor Hypercontraction
por: Zhao, Tingting, et al.
Publicado: (2023)

Quantum Field Approaches to Chemical Systems
por: Karimpour, Reza, et al.
Publicado: (2026)

Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics
por: Dé, Brieuc Le, et al.
Publicado: (2024)

Beyond Cavity Born-Oppenheimer: On Non-Adiabatic Coupling and Effective Ground State Hamiltonians in Vibro-Polaritonic Chemistry
por: Fischer, Eric W., et al.
Publicado: (2023)

Highly Accurate Real-space Electron Densities with Neural Networks
por: Cheng, Lixue, et al.
Publicado: (2024)

Connection between $GW$ and Extended Coupled Cluster
por: Tölle, Johannes, et al.
Publicado: (2026)

Open-shell frozen natural orbital approach for quantum eigensolvers
por: Harper, Angela F., et al.
Publicado: (2025)

Managing Temperature in Open Quantum Systems Strongly Coupled with Structured Environments
por: Dé, Brieuc Le, et al.
Publicado: (2024)

\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
por: Guchait, Avik, et al.
Publicado: (2026)

The Role of Dark States on Azopyrrole Photoisomerization Reaction by Varying the Coupling Strength of Light-Matter Interaction
por: Garg, Pallavi, et al.
Publicado: (2025)

Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
por: Cheng, Lixue, et al.
Publicado: (2022)

Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics
por: Malpathak, Shreyas, et al.
Publicado: (2024)

Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral
por: Ovcharenko, Roman, et al.
Publicado: (2025)

Spin-Orbit Induced Non-Adiabatic Dynamics: An Exact $Ω$-Representation
por: Brady, Ryan P., et al.
Publicado: (2026)

Open-shell TADF: Quartet-derived luminescence with dark radicals
por: Gorgon, Sebastian, et al.
Publicado: (2024)

Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
por: Li, Tianyi, et al.
Publicado: (2025)

Ultrafast Processes in Isomeric Pyrene-N-methylacetamides: Formation of Hydrogen Bond Induced Static Excimers with Varied Coupling Strength
por: Basuroy, Krishnayan, et al.
Publicado: (2021)

Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled-Cluster for Open-Shell Systems: TD-EA/IP-EOMCC
por: Pathirage, P. D. Varuna S., et al.
Publicado: (2026)

Non-Adiabatic Electronic and Vibrational Ring-Opening Dynamics resolved with Attosecond Core-Level Spectroscopy
por: Severino, S., et al.
Publicado: (2022)

Improved Memory Truncation Scheme for Quasi-Adiabatic Propagator Path Integral via Influence Functional Renormalization
por: Liu, Limin, et al.
Publicado: (2024)

Mechanistic Insights into Non-Adiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom Collisions
por: Zhu, Lingjun, et al.
Publicado: (2024)

Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory
por: Ofstad, Benedicte Sverdrup, et al.
Publicado: (2023)