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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 …
Single-and multireference electronic structure calculations for constructing potential energy surfaces
Recent developments in single and multireference electronic structure methods and the
approaches suitable to generate ab initio data that may be employed in the construction of …
approaches suitable to generate ab initio data that may be employed in the construction of …
Second-order self-consistent-field density-matrix renormalization group
We present a matrix-product state (MPS)-based quadratically convergent density-matrix
renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by …
renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by …
Richardson–Gaudin mean-field for strong correlation in quantum chemistry
PA Johnson, CÉ Fecteau, F Berthiaume… - The Journal of …, 2020 - pubs.aip.org
Ground state eigenvectors of the reduced Bardeen–Cooper–Schrieffer Hamiltonian are
employed as a wavefunction Ansatz to model strong electron correlation in quantum …
employed as a wavefunction Ansatz to model strong electron correlation in quantum …
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
We have implemented internally contracted complete active space second order
perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as …
perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as …
Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference states
T Yanai, M Saitow, XG ** algorithm for ordering of degrees of freedom in density matrix renormalization group
Density matrix renormalization group (DMRG) and its time-dependent variants have found
widespread applications in quantum chemistry, including ab initio electronic structure of …
widespread applications in quantum chemistry, including ab initio electronic structure of …
Benchmarks for electronically excited states with CASSCF methods
B Helmich-Paris - Journal of Chemical Theory and Computation, 2019 - ACS Publications
The accuracy of three different complete active space (CAS) self-consistent field (CASSCF)
methods is investigated for the electronically excited-state benchmark set of Schreiber, M.; et …
methods is investigated for the electronically excited-state benchmark set of Schreiber, M.; et …