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Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

The Journal of chemical physics, 2016-01, Vol.144 (3), p.034108-034108

Finzel, Kati

2016

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Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1539

Finzel, Kati

2021

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Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Molecules (Basel, Switzerland), 2020-04, Vol.25 (8), p.1771

Finzel, Kati

2020

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The bifunctional formalism: an alternative treatment of density functionals

Letters in mathematical physics, 2022-02, Vol.112 (1), Article 4

Finzel, Kati

2022

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ELF and its relatives-A detailed study about the robustness of the atomic shell structure in real space

International journal of quantum chemistry, 2014-11, Vol.114 (22), p.1546-1558

Finzel, Kati

2014

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How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator

International journal of quantum chemistry, 2014-05, Vol.114 (9), p.568-576

Finzel, Kati

2014

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Approximate Analytical Solutions for the Euler Equation for Second-Row Homonuclear Dimers

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6832-6840

Finzel, Kati

2021

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Efficient algorithms for Hirshfeld-I charges

The Journal of chemical physics, 2015-08, Vol.143 (8), p.084115-084115

2015

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The Influence of the Exchange-Correlation Functional on the Non-Interacting Kinetic Energy and Its Implications for Orbital-Free Density Functional Approximations

物理化学学报, 2018-03, Vol.34 (6), p.650-655

2018

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Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca5Si3 and CaSi3

Inorganic chemistry, 2024-06

2024

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Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca 5 Si 3 and CaSi 3

Inorganic chemistry, 2024-06

2024

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Chemical bonding without orbitals

Computational and theoretical chemistry, 2018-11, Vol.1144, p.50-55

Finzel, Kati

2018

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Approximating the Pauli Potential in Bound Coulomb Systems

International journal of quantum chemistry, 2016-08, Vol.116 (16), p.1261-1266

Finzel, Kati

2016

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A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure

International journal of quantum chemistry, 2015-12, Vol.115 (23), p.1629-1634

Finzel, Kati

2015

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About the compatibility between ansatzes and constraints for a local formulation of orbital‐free density functional theory

International journal of quantum chemistry, 2017-03, Vol.117 (5), p.e25329-n/a

Finzel, Kati

2017

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Detailed analysis of deformation potentials with application in orbital‐free density functional theory

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2021-08, Vol.77 (4), p.458-466

Finzel, Kati

2021

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A fragment-based approximation of the Pauli kinetic energy

Theoretical chemistry accounts, 2018-12, Vol.137 (12), p.1-9, Article 182

2018

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Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory

Theoretical chemistry accounts, 2016-04, Vol.135 (4), p.87, Article 87

Finzel, K.

2016

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About the difference between density functionals defined by energy criterion and density functionals defined by density criterion: Exchange functionals

International journal of quantum chemistry, 2016-08, Vol.116 (15), p.1187-1189

Finzel, Kati

2016

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A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems

Computational and theoretical chemistry, 2019-05, Vol.1155, p.56-60

2019

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About the atomic shell structure in real space and the Pauli exclusion principle

Theoretical chemistry accounts, 2016-06, Vol.135 (6), p.148, Article 148

Finzel, K.

2016

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Superstructures and Chemical Bonding in Rare Earth Metal Polytellurides RE Te 2‐δ ( RE =La−Nd; Sm−Tm; 0≤ δ ≤0.2)

Zeitschrift für anorganische und allgemeine Chemie (1950), 2023-08, Vol.649 (16)

2023

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Polytelluride anions in deficient RETe 2−δ structures – superstructures and bonding analysis

Acta crystallographica. Section A, Foundations and advances, 2021-08, Vol.77 (a2), p.C398-C398

2021

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Structural Variations and Bonding Analysis of the Rare-Earth Metal Tellurides RE Te 1.875±δ ( RE = Ce, Pr, Sm, Gd; 0.004 ≤ δ ≤ 0.025)

Inorganic chemistry, 2021-08, Vol.60 (15), p.11231-11241

2021

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Two-dimensional antimony oxide in K 2 (Sb 2 O 3 ) 2 Te and an unusual optoelectronic behaviour

Acta crystallographica. Section A, Foundations and advances, 2023-08, Vol.79 (a2), p.C457-C457

2023

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Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

The bifunctional formalism: an alternative treatment of density functionals

ELF and its relatives-A detailed study about the robustness of the atomic shell structure in real space

How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator

Approximate Analytical Solutions for the Euler Equation for Second-Row Homonuclear Dimers

Efficient algorithms for Hirshfeld-I charges

The Influence of the Exchange-Correlation Functional on the Non-Interacting Kinetic Energy and Its Implications for Orbital-Free Density Functional Approximations

Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca5Si3 and CaSi3

Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca 5 Si 3 and CaSi 3

Chemical bonding without orbitals

Approximating the Pauli Potential in Bound Coulomb Systems

A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure

About the compatibility between ansatzes and constraints for a local formulation of orbital‐free density functional theory

Detailed analysis of deformation potentials with application in orbital‐free density functional theory

A fragment-based approximation of the Pauli kinetic energy

Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory

About the difference between density functionals defined by energy criterion and density functionals defined by density criterion: Exchange functionals

A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems

About the atomic shell structure in real space and the Pauli exclusion principle

Superstructures and Chemical Bonding in Rare Earth Metal Polytellurides RE Te 2‐δ ( RE =La−Nd; Sm−Tm; 0≤ δ ≤0.2)

Polytelluride anions in deficient RETe 2−δ structures – superstructures and bonding analysis

Structural Variations and Bonding Analysis of the Rare-Earth Metal Tellurides RE Te 1.875±δ ( RE = Ce, Pr, Sm, Gd; 0.004 ≤ δ ≤ 0.025)

Two-dimensional antimony oxide in K 2 (Sb 2 O 3 ) 2 Te and an unusual optoelectronic behaviour

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