Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.
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Metal Ion Modeling Using Classical MechanicsAccurate ab Initio Spin DensitiesExperimental and theoretical identification of the Fe(vii) oxidation state in FeO4().New electron correlation theories for transition metal chemistry.Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms.Donor-driven conformational flexibility in a real-life catalytic dicopper(ii) peroxo complex.Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Strongly contracted canonical transformation theory.Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations.The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2](2+) oxo and peroxo species in density functional calculations.Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group.Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.Self-adaptive tensor network states with multi-site correlators.Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO.Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).Relativistic effects at the Cu2O2 core - a density functional theory study.A state interaction spin-orbit coupling density matrix renormalization group method.An efficient matrix product operator representation of the quantum chemical Hamiltonian.Density-matrix renormalization group algorithm with multi-level active space.Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.Adaptive multiconfigurational wave functions.Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition.Spin-adapted density matrix renormalization group algorithms for quantum chemistry.Construction of CASCI-type wave functions for very large active spaces.Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics.High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.Obtaining the two-body density matrix in the density matrix renormalization group method.A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systemsUnravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUOAn enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?Quantum-information analysis of electronic states of different molecular structuresDMRG control using an automated Richardson-type error protocolThe Density Matrix Renormalization Group Algorithm in Quantum ChemistryTowards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes
P2860
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P2860
Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Density matrix renormalization ...... metal complexes and clusters.
@en
Density matrix renormalization ...... metal complexes and clusters.
@nl
type
label
Density matrix renormalization ...... metal complexes and clusters.
@en
Density matrix renormalization ...... metal complexes and clusters.
@nl
prefLabel
Density matrix renormalization ...... metal complexes and clusters.
@en
Density matrix renormalization ...... metal complexes and clusters.
@nl
P2093
P2860
P356
P1476
Density matrix renormalization ...... metal complexes and clusters.
@en
P2093
Gerrit Moritz
Irina Malkin Ondík
Konrad H Marti
P2860
P304
P356
10.1063/1.2805383
P407
P577
2008-01-01T00:00:00Z