Cover Image

Hilbert space multireference coupled clusters tailored by matrix product states

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Demel, Ondrej, Brandejs, Jan, Lang, Jakub, Brabec, Jiri, Veis, Libor, Legeza, Ors, Pittner, Jiri
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
by: Višňák, Jakub, et al.
Published: (2024)

Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians
by: Bauman, Nicholas, et al.
Published: (2024)

Spin-free orbital entropy, mutual information, and correlation analysis
by: Pittner, Jiri
Published: (2025)

Cost optimized ab initio tensor network state methods: industrial perspectives
by: Menczer, Andor, et al.
Published: (2024)

Generating coupled cluster code for modern distributed memory tensor software
by: Brandejs, Jan, et al.
Published: (2024)

Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)

A simple approach to rotationally invariant machine learning of avector quantity
by: Martinka, Jakub, et al.
Published: (2024)

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
by: Martinka, Jakub, et al.
Published: (2025)

Tensor network state methods and quantum information theory for strongly correlated molecular systems
by: Werner, Miklós Antal, et al.
Published: (2025)

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer
by: Baig, Mirza Wasif, et al.
Published: (2024)

Equation-of-motion internally contracted multireference unitary coupled-cluster theory
by: Li, Shuhang, et al.
Published: (2025)

Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
by: Bauman, Nicholas, et al.
Published: (2025)

Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
by: Oleynichenko, Alexander V., et al.
Published: (2024)

Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
by: Golub, Pavlo, et al.
Published: (2024)

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
by: Martinka, Jakub, et al.
Published: (2025)

The nuclear electric quadrupole moment of $^{87}$Sr from highly accurate molecular relativistic calculations
by: Fabbro, Gabriele, et al.
Published: (2026)

Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory
by: Fabbro, Gabriele, et al.
Published: (2025)

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

Stochastic Cluster Expansion for Excited State Energies
by: Canestraight, Annabelle, et al.
Published: (2026)

Trapped ion quantum hardware demonstration of energy calculations using a multireference unitary coupled cluster ansatz: application to the BeH2 insertion problem
by: Chawla, Palak, et al.
Published: (2025)

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)

Polaritonic Chemistry using the Density Matrix Renormalization Group Method
by: Matoušek, Mikuláš, et al.
Published: (2024)

Orbital optimization of large active spaces via AI-accelerators
by: Legeza, Örs, et al.
Published: (2025)

Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic
by: Brower, Cole, et al.
Published: (2025)

Benchmarking ionization potentials from pCCD tailored coupled cluster models
by: Gałyńska, Marta, et al.
Published: (2024)

Spin-polarized alkali-metal trimers revisited
by: Klimeš, Jiří, et al.
Published: (2025)

Assessing the Reliability of Truncated Coupled Cluster Wavefunction: Estimating the Distance from the Exact Solution
by: Ganyecz, Ádám, et al.
Published: (2025)

QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methods
by: Song, Yangyang, et al.
Published: (2024)

Long-Lived Electronic Coherences from First Principles
by: Suchan, Jiří, et al.
Published: (2025)

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules
by: Golubev, Nikolay V., et al.
Published: (2022)

Coupled cluster method tailored by quantum selected configuration interaction
by: Erhart, Luca, et al.
Published: (2025)

A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
by: Canestraight, Annabelle, et al.
Published: (2026)

Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
by: Lang, Robert A., et al.
Published: (2025)

Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
by: Vaníček, Jiří J. L.
Published: (2023)

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
by: Begušić, Tomislav, et al.
Published: (2020)

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
by: Choi, Seonghoon, et al.
Published: (2019)

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
by: Begušić, Tomislav, et al.
Published: (2020)

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
by: Roulet, Julien, et al.
Published: (2020)

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
by: Choi, Seonghoon, et al.
Published: (2020)

Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
by: Karandashev, Konstantin, et al.
Published: (2019)