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Journal Articles

Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals

Mauricio Rodríguez-Mayorga, Pierre-François Loos, Fabien Bruneval, Lucas Visscher

J. Chem. Phys. 162, 054716 (2025)

https://doi.org/10.1063/5.0242504

Published: February 2025

View articletitled, Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals

Journal Articles

Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain

Matthieu Vladaj, Quentin Marécat, Bruno Senjean, Matthieu Saubanère

J. Chem. Phys. 161, 074105 (2024)

https://doi.org/10.1063/5.0219898

Published: August 2024

View articletitled, Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain

Journal Articles

Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

Lizeth Franco, Iván A. Bonfil-Rivera, Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo, Rodrigo A. Vargas-Hernández

J. Chem. Phys. 160, 244107 (2024)

https://doi.org/10.1063/5.0213719

Published: June 2024

View articletitled, Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

Journal Articles

Assessing the global natural orbital functional approximation on model systems with strong correlation

Ion Mitxelena, Mario Piris

J. Chem. Phys. 160, 204106 (2024)

https://doi.org/10.1063/5.0207325

Published: May 2024

View articletitled, Assessing the global natural orbital functional approximation on model systems with strong correlation

Journal Articles

Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals

Wenna Ai, Neil Qiang Su, Wei-Hai Fang

J. Chem. Phys. 159, 174110 (2023)

https://doi.org/10.1063/5.0169234

Published: November 2023

View articletitled, Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals

Includes: Supplementary data

Journal Articles

Refining and relating fundamentals of functional theory

Julia Liebert, Adam Yanis Chaou, Christian Schilling

J. Chem. Phys. 158, 214108 (2023)

https://doi.org/10.1063/5.0143657

Published: June 2023

View articletitled, Refining and relating fundamentals of functional theory

Journal Articles

Effective local potentials for density and density-matrix functional approximations with non-negative screening density

Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos, Nektarios N. Lathiotakis

J. Chem. Phys. 158, 184105 (2023)

https://doi.org/10.1063/5.0143757

Published: May 2023

View articletitled, Effective local potentials for density and density-matrix functional approximations with non-negative screening density

Journal Articles

Calculation of the ELF in the excited state with single-determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Ángel Martín Pendás, Carlos Cárdenas

J. Chem. Phys. 158, 174101 (2023)

https://doi.org/10.1063/5.0142918

Published: May 2023

View articletitled, Calculation of the ELF in the excited state with single-determinant methods

Includes: Supplementary data

Journal Articles

Outstanding improvement in removing the delocalization error by global natural orbital functional

Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo

J. Chem. Phys. 158, 084110 (2023)

https://doi.org/10.1063/5.0137378

Published: February 2023

View articletitled, Outstanding improvement in removing the delocalization error by global natural orbital functional

Journal Articles

1-Matrix functional for long-range interaction energy of two hydrogen atoms

Jerzy Cioslowski, Christian Schilling, Rolf Schilling

J. Chem. Phys. 158, 084106 (2023)

https://doi.org/10.1063/5.0139897

Published: February 2023

View articletitled, 1-Matrix functional for long-range interaction energy of two hydrogen atoms

Journal Articles

Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water

Hideaki Takahashi, Yoshitaka Tanimura

J. Chem. Phys. 158, 044115 (2023)

https://doi.org/10.1063/5.0135725

Published: January 2023

View articletitled, Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water

Includes: Supplementary data

Journal Articles

Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

Ion Mitxelena, Mario Piris

J. Chem. Phys. 156, 214102 (2022)

https://doi.org/10.1063/5.0092611

Published: June 2022

View articletitled, Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

Journal Articles

Imaginary-time hierarchical equations of motion for thermodynamic variables

Jiaji Zhang, Yoshitaka Tanimura

J. Chem. Phys. 156, 174112 (2022)

https://doi.org/10.1063/5.0091468

Published: May 2022

View articletitled, Imaginary-time hierarchical equations of motion for thermodynamic variables

Journal Articles

Resolution of the identity approximation applied to PNOF correlation calculations

Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo

J. Chem. Phys. 154, 064102 (2021)

https://doi.org/10.1063/5.0036404

Published: February 2021

View articletitled, Resolution of the identity approximation applied to PNOF correlation calculations

Journal Articles

Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems

Jerzy Cioslowski

J. Chem. Phys. 153, 154108 (2020)

https://doi.org/10.1063/5.0023955

Published: October 2020

View articletitled, Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems

Journal Articles

Communication: Relating the pure and ensemble density matrix functional

Christian Schilling

J. Chem. Phys. 149, 231102 (2018)

https://doi.org/10.1063/1.5080088

Published: December 2018

View articletitled, Communication: Relating the pure and ensemble density matrix functional

Journal Articles

Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

R. van Meer, O. V. Gritsenko, E. J. Baerends

J. Chem. Phys. 146, 044119 (2017)

https://doi.org/10.1063/1.4974327

Published: January 2017

View articletitled, Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

Journal Articles

Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

Iris Theophilou, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos, Angel Rubio, Nicole Helbig

J. Chem. Phys. 143, 054106 (2015)

https://doi.org/10.1063/1.4927784

Published: August 2015

View articletitled, Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

Journal Articles

Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory

K. J. H. Giesbertz

J. Chem. Phys. 143, 054102 (2015)

https://doi.org/10.1063/1.4927075

Published: August 2015

View articletitled, Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory

Journal Articles

Reduced density-matrix functional theory: Correlation and spectroscopy

S. Di Sabatino, J. A. Berger, L. Reining, P. Romaniello

J. Chem. Phys. 143, 024108 (2015)

https://doi.org/10.1063/1.4926327

Published: July 2015

View articletitled, Reduced density-matrix functional theory: Correlation and spectroscopy

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Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals

Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain

Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

Assessing the global natural orbital functional approximation on model systems with strong correlation

Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals

Refining and relating fundamentals of functional theory

Effective local potentials for density and density-matrix functional approximations with non-negative screening density

Calculation of the ELF in the excited state with single-determinant methods

Outstanding improvement in removing the delocalization error by global natural orbital functional

1-Matrix functional for long-range interaction energy of two hydrogen atoms

Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water

Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

Imaginary-time hierarchical equations of motion for thermodynamic variables

Resolution of the identity approximation applied to PNOF correlation calculations

Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems

Communication: Relating the pure and ensemble density matrix functional

Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory

Reduced density-matrix functional theory: Correlation and spectroscopy

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