Lista de obras - Katarzyna Pernal - Dominio Público Uruguay

A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation

scientific article published on 01 October 2008

A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction.

artículo científico publicado en 2016

A road to a multiconfigurational ensemble density functional theory without ghost interactions

artículo científico publicado en 2016

Adiabatic approximation of time-dependent density matrix functional response theory

artículo científico publicado en 2007

An improved density matrix functional by physically motivated repulsive corrections

artículo científico publicado en 2005

Approximate one-matrix functionals for the electron–electron repulsion energy from geminal theories

artículo científico publicado en 2003

Approximating one-matrix functionals without generalized Pauli constraints

artículo científico publicado en 2019

Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle

artículo científico publicado en 2013

Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical

artículo científico publicado en 2019

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Combining density-functional theory and density-matrix-functional theory

artículo científico publicado en 2010

Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”

artículo científico publicado en 2017

Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π* excitations in prototype multiple-bonded molecules

scientific article published on 01 July 2019

Computer simulation of water and concentrated ionic solutions. Potential fluctuations and electron localization

artículo científico publicado en 2001

Constraints upon natural spin orbital functionals imposed by properties of a homogeneous electron gas

artículo científico publicado en 1999

Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions

scientific article published on 08 June 2018

Correlation energy from random phase approximations: A reduced density matrices perspective

artículo científico publicado en 2017

Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities.

artículo científico publicado en 2006

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

artículo científico publicado en 2021

Density matrix functional theory of weak intermolecular interactions

artículo científico publicado en 2002

Description of a high-density homogeneous electron gas with the Yasuda density matrix functional

artículo científico publicado en 2001

Description of a homogeneous electron gas with simple functionals of the one-particle density matrix

artículo científico publicado en 2000

Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States

artículo científico publicado en 2022

Dispersionless density functional theory

artículo científico publicado en 2009

ERPA-APSG: a computationally efficient geminal-based method for accurate description of chemical systems

artículo científico publicado en 2015

Effective potential for natural spin orbitals

artículo científico publicado en 2005

Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement functions of the on-top pair density

artículo científico publicado en 2018

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

artículo científico publicado en 2018

Electron correlation energy with a combined complete active space and corrected density-functional approach in a small basis versus the reference complete basis set limit: A close agreement

artículo científico publicado en 2019

Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

artículo científico publicado en 2004

Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions

scientific article published on 11 September 2018

Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

scientific article published on 18 September 2020

Endohedral motions inside capped single-walled carbon nanotubes

artículo científico publicado en 2003

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

artículo científico publicado en 2014

Erratum: “How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches” [J. Chem. Phys. 140, 014101 (2014)]

artículo científico publicado en 2014

Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states

artículo científico publicado en 2018

Excitation Energies of Molecules from Ensemble Density Functional Theory

artículo científico publicado en 2016

Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices.

artículo científico publicado en 2012

Excitation energies from range-separated time-dependent density and density matrix functional theory.

artículo científico publicado en 2012

Excitation energies from time-dependent generalized valence bond method

artículo científico publicado en 2015

Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems.

artículo científico publicado en 2009

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

artículo científico publicado en 2009

Frequency-dependent response properties and excitation energies from one-electron density matrix functionals.

artículo científico publicado en 2007

Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding

scientific article published on 23 July 2019

How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches

artículo científico publicado en 2014

How much dispersion energy is included in the multiconfigurational interaction energy?

scientific article published on 02 September 2020

Intergeminal Correction to the Antisymmetrized Product of Strongly Orthogonal Geminals Derived from the Extended Random Phase Approximation

artículo científico publicado en 2014

Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches.

artículo científico publicado en 2017

Ionization potentials from the extended Koopmans’ theorem applied to density matrix functional theory

artículo científico publicado en 2005

Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-top Pair Density

scientific article published on 26 June 2020

Local-density-matrix approximation: Exact asymptotic results for a high-density homogeneous electron gas

artículo científico publicado en 2005

Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas

artículo científico publicado en 2010

Long-range-corrected multiconfiguration density functional with the on-top pair density

artículo científico publicado en 2020

Molecular interactions in electron-groups embedding generalized valence bond picture

artículo científico publicado en 2018

Molecular multibond dissociation with small complete active space augmented by correlation density functionals

artículo científico publicado en 2020

Multiple bond breaking with APSG-based correlation methods: comparison of two approaches

artículo científico publicado en 2018

New approaches to study excited states in density functional theory: general discussion

artículo científico publicado en 2020

New density-functional approximations and beyond: general discussion

scientific article published on 24 November 2020

On the exactness of simple natural spin-orbital functionals for a high-density homogeneous electron gas

artículo científico publicado en 2001

On the validity of the extended Koopmans’ theorem

artículo científico publicado en 2001

Open-shell reduced density matrix functional theory

artículo científico publicado en 2011

Orbital-free effective embedding potential: Density-matrix functional theory case

artículo científico publicado en 2009

Phase dilemma in density matrix functional theory.

artículo científico publicado en 2004

Potential traps for an excess electron in liquid water. Geometry, energy distributions and lifetime

artículo científico publicado en 2000

Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations

artículo científico publicado en 2008

Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT).

artículo científico publicado en 2015

Reduced density matrix driven CASSCF corrected for dynamic correlation from the adiabatic connection

artículo científico publicado en 2020

Reduced density matrix embedding. General formalism and inter-domain correlation functional.

artículo científico publicado en 2016

Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections

scientific article published on 01 October 2019

Response properties and stability conditions in density matrix functional theory

artículo científico publicado en 2001

Second-Order Dispersion Energy Based on Multireference Description of Monomers

artículo científico publicado en 2018

Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers

scientific article published on 19 November 2019

Size versus volume extensivity of a new class of density matrix functionals.

artículo científico publicado en 2004

Strong correlation in density functional theory: general discussion

artículo científico publicado en 2020

Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range

scientific article published on 24 September 2020

Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers

scientific article published on 16 August 2021

Systematic construction of approximate one-matrix functionals for the electron-electron repulsion energy

artículo científico publicado en 2002

The equivalence of the Piris Natural Orbital Functional 5 (PNOF5) and the antisymmetrized product of strongly orthogonal geminal theory

artículo científico publicado en 2013

Theoretical thermochemistry of the C 60 F 18 , C 60 F 36 , and C 60 F 48 fluorofullerenes

artículo científico publicado en 2001

Third-order dispersion energy from response functions

scientific article published on 01 January 2009

Time-dependent density-matrix-functional theory

artículo científico publicado en 2007

Turning reduced density matrix theory into a practical tool for studying the Mott transition

artículo científico publicado en 2015

Unoccupied natural orbitals in two-electron Coulombic systems

artículo científico publicado en 2006

Variational density matrix functional theory calculations with the lowest-order Yasuda functional

artículo científico publicado en 2002

Wigner molecules: the strong-correlation limit of the three-electron harmonium

scientific article published on 01 August 2006

Lista de obras de Katarzyna Pernal

A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation

A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction.

A road to a multiconfigurational ensemble density functional theory without ghost interactions

Adiabatic approximation of time-dependent density matrix functional response theory

An improved density matrix functional by physically motivated repulsive corrections

Approximate one-matrix functionals for the electron–electron repulsion energy from geminal theories

Approximating one-matrix functionals without generalized Pauli constraints

Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle

Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical

Challenges for large scale simulation: general discussion

Combining density-functional theory and density-matrix-functional theory

Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”

Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π* excitations in prototype multiple-bonded molecules

Computer simulation of water and concentrated ionic solutions. Potential fluctuations and electron localization

Constraints upon natural spin orbital functionals imposed by properties of a homogeneous electron gas

Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions

Correlation energy from random phase approximations: A reduced density matrices perspective

Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities.

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

Density matrix functional theory of weak intermolecular interactions

Description of a high-density homogeneous electron gas with the Yasuda density matrix functional

Description of a homogeneous electron gas with simple functionals of the one-particle density matrix

Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States

Dispersionless density functional theory

ERPA-APSG: a computationally efficient geminal-based method for accurate description of chemical systems

Effective potential for natural spin orbitals

Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement functions of the on-top pair density

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

Electron correlation energy with a combined complete active space and corrected density-functional approach in a small basis versus the reference complete basis set limit: A close agreement

Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions

Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

Endohedral motions inside capped single-walled carbon nanotubes

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

Erratum: “How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches” [J. Chem. Phys. 140, 014101 (2014)]

Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states

Excitation Energies of Molecules from Ensemble Density Functional Theory

Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices.

Excitation energies from range-separated time-dependent density and density matrix functional theory.

Excitation energies from time-dependent generalized valence bond method

Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems.

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

Frequency-dependent response properties and excitation energies from one-electron density matrix functionals.

Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding

How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches

How much dispersion energy is included in the multiconfigurational interaction energy?

Intergeminal Correction to the Antisymmetrized Product of Strongly Orthogonal Geminals Derived from the Extended Random Phase Approximation

Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches.

Ionization potentials from the extended Koopmans’ theorem applied to density matrix functional theory

Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-top Pair Density

Local-density-matrix approximation: Exact asymptotic results for a high-density homogeneous electron gas

Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas

Long-range-corrected multiconfiguration density functional with the on-top pair density

Molecular interactions in electron-groups embedding generalized valence bond picture

Molecular multibond dissociation with small complete active space augmented by correlation density functionals

Multiple bond breaking with APSG-based correlation methods: comparison of two approaches

New approaches to study excited states in density functional theory: general discussion

New density-functional approximations and beyond: general discussion

On the exactness of simple natural spin-orbital functionals for a high-density homogeneous electron gas

On the validity of the extended Koopmans’ theorem

Open-shell reduced density matrix functional theory

Orbital-free effective embedding potential: Density-matrix functional theory case

Phase dilemma in density matrix functional theory.

Potential traps for an excess electron in liquid water. Geometry, energy distributions and lifetime

Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations

Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT).

Reduced density matrix driven CASSCF corrected for dynamic correlation from the adiabatic connection

Reduced density matrix embedding. General formalism and inter-domain correlation functional.

Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections

Response properties and stability conditions in density matrix functional theory

Second-Order Dispersion Energy Based on Multireference Description of Monomers

Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers

Size versus volume extensivity of a new class of density matrix functionals.

Strong correlation in density functional theory: general discussion

Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range

Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers

Systematic construction of approximate one-matrix functionals for the electron-electron repulsion energy

The equivalence of the Piris Natural Orbital Functional 5 (PNOF5) and the antisymmetrized product of strongly orthogonal geminal theory

Theoretical thermochemistry of the C 60 F 18 , C 60 F 36 , and C 60 F 48 fluorofullerenes