标题
A fragment-based approximation of the Pauli kinetic energy
作者
关键词
Pauli kinetic energy, Pauli potential, Atomic fragment approach, Bifunctional
出版物
THEORETICAL CHEMISTRY ACCOUNTS
Volume 137, Issue 12, Pages -
出版商
Springer Nature
发表日期
2018-11-24
DOI
10.1007/s00214-018-2395-9
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。- Trivial constraints on orbital-free kinetic energy density functionals
- (2018) Kai Luo et al. CHEMICAL PHYSICS LETTERS
- The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms
- (2018) Eduardo V. Ludeña et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Orbital-free density functional theory for materials research
- (2018) William C. Witt et al. JOURNAL OF MATERIALS RESEARCH
- The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory
- (2017) Kati Finzel et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Approximating the Pauli Potential in Bound Coulomb Systems
- (2016) Kati Finzel INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A simple model for the Slater exchange potential and its performance for solids
- (2016) Kati Finzel et al. INTERNATIONAL JOURNAL OF QUANTUM 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
- Study of some simple approximations to the non-interacting kinetic energy functional
- (2016) Edison X. Salazar et al. 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
- 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
- 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
- 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now