Cover Image

First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Cieśliński, Dominik, Przybytek, Michał, Chałasiński, Grzegorz, Hapka, Michał
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Thermophysical properties of argon gas from improved two-body interaction potential
by: Lang, Jakub, et al.
Published: (2023)

Estimating complete basis set extrapolation error through random walk
by: Lang, Jakub, et al.
Published: (2025)

Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
by: Hapka, Michał, et al.
Published: (2026)

Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
by: Hapka, Michał, et al.
Published: (2026)

Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
by: Monino, Enzo, et al.
Published: (2026)

Multireference Perturbation Theories Based on the Dyall Hamiltonian
by: Sokolov, Alexander Yu.
Published: (2024)

One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory
by: Zhao, Zijun, et al.
Published: (2026)

Time-Dependent Coupled-Cluster Theory of Multireference Systems
by: Mosquera, Martín A.
Published: (2025)

Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
by: Garberoglio, Giovanni, et al.
Published: (2024)

Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
by: Hapka, Michał, et al.
Published: (2025)

Quantum calculation of the collision-induced line-shape effects in antiprotonic helium and the new accurate ab initio $\bar{p}$He$^{+}$-He potential energy surface
by: Jóźwiak, Hubert J., et al.
Published: (2025)

UGA-SSMRPT2 -- A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems
by: Chanda, Shamik, et al.
Published: (2026)

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations using Multireference Perturbation Theory: Application to Aromatic Molecules
by: Shirai, Soichi, et al.
Published: (2025)

Renormalized Internally-Contracted Multireference Coupled Cluster with Perturbative Triples
by: Feldmann, Robin, et al.
Published: (2024)

Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
by: de Moura, Carlos E. V., et al.
Published: (2024)

Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
by: Monino, Enzo, et al.
Published: (2025)

Transcorrelated Methods for Multireference Problems
by: Haupt, J. Philip, et al.
Published: (2025)

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
by: Szenes, Kalman, et al.
Published: (2025)

Natural Excitation Framework for Defining the External Space: Uncontracted and Internally Contracted Multireference Nonorthogonal Wavefunction Theories
by: Moraes, Matheus M. F., et al.
Published: (2025)

Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
by: Mazin, Ilia M., et al.
Published: (2023)

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

Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
by: Evangelista, Francesco A., et al.
Published: (2024)

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
by: Verma, Shreya, et al.
Published: (2025)

Can $GW$ Handle Multireference Systems?
by: Ammar, Abdallah, et al.
Published: (2024)

Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
by: Gaba, Nicholas P., et al.
Published: (2024)

Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
by: Stein, Rachel J., et al.
Published: (2025)

Multireference equation-of-motion driven similarity renormalization group for X-ray photoelectron spectra
by: Li, Shuhang, et al.
Published: (2025)

Charge Exchange Dynamics in Cold Collisions of $^{40}$CaH$^+$ and $^{39}$K
by: Patel, Swapnil, et al.
Published: (2026)

Weighted Active Space Protocol for Multireference Machine-Learned Potentials
by: Seal, Aniruddha, et al.
Published: (2025)

Multireference equation-of-motion driven similarity renormalization group: theoretical foundations and applications to ionized states
by: Zhao, Zijun, et al.
Published: (2025)

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

Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
by: Li, Jiachen, et al.
Published: (2024)

Multireference error mitigation for quantum computation of chemistry
by: Zou, Hang, et al.
Published: (2025)

Determining Molecular Ground State with Quantum Imaginary Time Evolution using Broken-Symmetry Wave Function
by: Poudel, Pawan Sharma, et al.
Published: (2025)

Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
by: Michalak, Piotr, et al.
Published: (2025)

On the effective rank of canonical polyadic decomposition of electron repulsion integrals
by: Oszmian, Aleksandra, et al.
Published: (2026)

Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
by: Michalak, Piotr, et al.
Published: (2024)

A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
by: Mandal, Sujan, et al.
Published: (2025)

Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
by: Malbon, Christopher L., et al.
Published: (2025)

Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
by: Majumder, Rajat, et al.
Published: (2024)