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Time evolution of natural orbitals in ab initio molecular dynamics
The Journal of Chemical Physics,
2024
DOI:10.1063/5.0188491
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Outstanding improvement in removing the delocalization error by global natural orbital functional
The Journal of Chemical Physics,
2023
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Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Journal of Chemical Theory and Computation,
2023
DOI:10.1021/acs.jctc.2c01093
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Outstanding improvement in removing the delocalization error by global natural orbital functional
The Journal of Chemical Physics,
2023
DOI:10.1063/5.0137378
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Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Journal of Chemical Theory and Computation,
2023
DOI:10.1021/acs.jctc.2c01093
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Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Journal of Chemical Theory and Computation,
2023
DOI:10.1021/acs.jctc.2c01093
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Exploiting the nearsightedness principle within the framework of the anti‐Hermitian contracted Schrödinger equation
International Journal of Quantum Chemistry,
2022
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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems
The Journal of Chemical Physics,
2022
DOI:10.1063/5.0088125
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Levy-Lieb embedding of density-functional theory and its quantum kernel: Illustration for the Hubbard dimer using near-term quantum algorithms
Physical Review A,
2022
DOI:10.1103/PhysRevA.106.042807
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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems
The Journal of Chemical Physics,
2022
DOI:10.1063/5.0088125
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Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach
The Journal of Chemical Physics,
2021
DOI:10.1063/5.0051793
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DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry
Computer Physics Communications,
2021
DOI:10.1016/j.cpc.2020.107651
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Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach
The Journal of Chemical Physics,
2021
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Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation
Physical Review Letters,
2021
DOI:10.1103/PhysRevLett.127.233001
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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
The Journal of Chemical Physics,
2020
DOI:10.1063/5.0020581
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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
The Journal of Chemical Physics,
2020
DOI:10.1063/5.0020581
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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More
Advances in Quantum Chemistry,
2019
DOI:10.1016/bs.aiq.2019.04.001
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Natural orbital functional for spin-polarized periodic systems
Journal of Physics: Condensed Matter,
2019
DOI:10.1088/1361-648X/ab0170
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[19]
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New approach to obtain the analytical expression of the energy functional in free or confined atoms
Results in Physics,
2019
DOI:10.1016/j.rinp.2019.102261
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Many-body Approaches at Different Scales
2018
DOI:10.1007/978-3-319-72374-7_22
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Time-dependent pair density functional theory
The European Physical Journal B,
2018
DOI:10.1140/epjb/e2018-90082-0
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Phase dilemma in natural orbital functional theory from the N-representability perspective
The European Physical Journal B,
2018
DOI:10.1140/epjb/e2018-90078-8
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On the performance of natural orbital functional approximations in the Hubbard model
Journal of Physics: Condensed Matter,
2017
DOI:10.1088/1361-648X/aa80ca
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Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”
Physical Review A,
2017
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Chemical and ionization potentials: Relation via the Pauli potential and NOF theory
International Journal of Quantum Chemistry,
2016
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Chemical and ionization potentials: Relation via the Pauli potential and NOF theory
International Journal of Quantum Chemistry,
2016
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H4: A challenging system for natural orbital functional approximations
The Journal of Chemical Physics,
2015
DOI:10.1063/1.4934799
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PNOF5 calculations based on the “thermodynamic fragment energy method”: C n H2n+2 (n = 1, 10) and (FH) n (n = 1, 8) as test cases
Theoretical Chemistry Accounts,
2015
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H4: A challenging system for natural orbital functional approximations
The Journal of Chemical Physics,
2015
DOI:10.1063/1.4934799
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Two new constraints for the cumulant matrix
The Journal of Chemical Physics,
2014
DOI:10.1063/1.4903449
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Interacting pairs in natural orbital functional theory
The Journal of Chemical Physics,
2014
DOI:10.1063/1.4890653
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[32]
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Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case
Journal of Physics B: Atomic, Molecular and Optical Physics,
2014
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Assessment of the second-order perturbative corrections to PNOF5
Molecular Physics,
2014
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Two new constraints for the cumulant matrix
The Journal of Chemical Physics,
2014
DOI:10.1063/1.4903449
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Perspective on natural orbital functional theory
International Journal of Quantum Chemistry,
2014
DOI:10.1002/qua.24663
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Energy dependence with the number of particles: Density and reduced density matrices functionals
Chemical Physics Letters,
2014
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Interacting pairs in natural orbital functional theory
The Journal of Chemical Physics,
2014
DOI:10.1063/1.4890653
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[38]
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Perspective on natural orbital functional theory
International Journal of Quantum Chemistry,
2014
DOI:10.1002/qua.24663
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Interpair electron correlation by second-order perturbative corrections to PNOF5
The Journal of Chemical Physics,
2013
DOI:10.1063/1.4817946
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The intrapair electron correlation in natural orbital functional theory
The Journal of Chemical Physics,
2013
DOI:10.1063/1.4844075
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[41]
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The intrapair electron correlation in natural orbital functional theory
The Journal of Chemical Physics,
2013
DOI:10.1063/1.4844075
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[42]
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Interpair electron correlation by second-order perturbative corrections to PNOF5
The Journal of Chemical Physics,
2013
DOI:10.1063/1.4817946
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