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[HTML][HTML] The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …
an innovative new method in quantum chemistry relying on a theoretical framework very …
New density matrix renormalization group approaches for strongly correlated systems coupled with large environments
Y Xu, Y Cheng, Y Song, H Ma - Journal of Chemical Theory and …, 2023 - ACS Publications
Thanks to the high compression of the matrix product state (MPS) form of the wave function
and the efficient site-by-site iterative swee** optimization algorithm, the density matrix …
and the efficient site-by-site iterative swee** optimization algorithm, the density matrix …
Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems
Y Cheng, H Ma - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The implementation of multireference configuration interaction (MRCI) methods in quantum
systems with large active spaces is hindered by the expansion of configuration bases or the …
systems with large active spaces is hindered by the expansion of configuration bases or the …
Density matrix renormalization group with dynamical correlation via adiabatic connection
The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …
has established itself as one of the methods of choice for calculations of strongly correlated …
Quantum Computing Approach to Fixed-Node Monte Carlo Using Classical Shadows
Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic
structure problems. Although they often provide high-accuracy solutions, the precision of …
structure problems. Although they often provide high-accuracy solutions, the precision of …
[HTML][HTML] Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction
Over the last decade, the second-order N-electron valence state perturbation theory
(NEVPT2) has developed into a widely used multireference perturbation method. To apply …
(NEVPT2) has developed into a widely used multireference perturbation method. To apply …
Efficient adiabatic connection approach for strongly correlated systems: Application to singlet–triplet gaps of biradicals
Strong electron correlation can be captured with multireference wave function methods, but
an accurate description of the electronic structure requires accounting for the dynamic …
an accurate description of the electronic structure requires accounting for the dynamic …
Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations
K Chatterjee, AY Sokolov - Journal of Chemical Theory and …, 2020 - ACS Publications
We report a new implementation of multireference algebraic diagrammatic construction
theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated …
theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated …
Transcorrelated density matrix renormalization group
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for
the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes …
the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes …
Efficient multireference perturbation theory without high-order reduced density matrices
We present a stochastic approach to perform strongly contracted n-electron valence state
perturbation theory (SC-NEVPT), which only requires one-and two-body reduced density …
perturbation theory (SC-NEVPT), which only requires one-and two-body reduced density …