标题
Analytical shell models for light atoms
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume -, Issue -, Pages e26212
出版商
Wiley
发表日期
2020-03-19
DOI
10.1002/qua.26212
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems
- (2019) Kati Finzel et al. Computational and Theoretical Chemistry
- The first order atomic fragment approach—An orbital-free implementation of density functional theory
- (2019) K. Finzel JOURNAL OF CHEMICAL PHYSICS
- Orbital-free density functional theory for materials research
- (2018) William C. Witt et al. JOURNAL OF MATERIALS RESEARCH
- Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
- (2018) Lucian A. Constantin et al. Journal of Physical Chemistry Letters
- Chemical bonding without orbitals
- (2018) Kati Finzel Computational and Theoretical Chemistry
- About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory
- (2016) Kati Finzel INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure
- (2016) Kati Finzel JOURNAL OF CHEMICAL PHYSICS
- Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
- (2016) Swarnava Ghosh et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory
- (2016) David A. Mazziotti PHYSICAL REVIEW LETTERS
- Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory
- (2016) K. Finzel THEORETICAL CHEMISTRY ACCOUNTS
- A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure
- (2015) Kati Finzel INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso
- (2014) Valentin V. Karasiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors
- (2014) Ilgyou Shin et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital-free density functional theory implementation with the projector augmented-wave method
- (2014) Jouko Lehtomäki et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Fifty years of density-functional theory in chemical physics
- (2014) Axel D. Becke JOURNAL OF CHEMICAL PHYSICS
- Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
- (2013) Valentin V. Karasiev et al. PHYSICAL REVIEW B
- Issues and challenges in orbital-free density functional calculations
- (2012) V.V. Karasiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D
- (2012) K. Finzel et al. THEORETICAL CHEMISTRY ACCOUNTS
- Functional derivative of the kinetic energy functional for spherically symmetric systems
- (2011) Á. Nagy JOURNAL OF CHEMICAL PHYSICS
- Positivity constraints and information-theoretical kinetic energy functionals
- (2011) S. B. Trickey et al. PHYSICAL REVIEW B
- The Pauli potential from the differential virial theorem
- (2010) Á. Nagy INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Interacting electrons, spin statistics, and information theory
- (2010) L. M. Ghiringhelli et al. JOURNAL OF CHEMICAL PHYSICS
- Atomic shell structure based on inhomogeneity measures of the electron density
- (2010) K. Wagner et al. THEORETICAL CHEMISTRY ACCOUNTS
- Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density
- (2009) Donghyung Lee et al. JOURNAL OF CHEMICAL PHYSICS
- Alternative descriptors of Coulomb systems and their relationship to the kinetic energy
- (2008) Á. Nagy CHEMICAL PHYSICS LETTERS
- Introducing PROFESS: A new program for orbital-free density functional theory calculations
- (2008) Gregory S. Ho et al. COMPUTER PHYSICS COMMUNICATIONS
- Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations
- (2008) Luca M. Ghiringhelli et al. PHYSICAL REVIEW B
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started