4.5 Article

Complete solution to the inverse Kohn-Sham problem: From the density to the energy

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。
Article Chemistry, Physical

KS-pies: Kohn-Sham inversion toolkit

Seungsoo Nam et al.

Summary: The Kohn-Sham (KS) inversion method determines KS potential and orbitals corresponding to a given electron density. Despite its utility, the application of these methods in the research community is relatively small. Implementing KS inversion methods can simplify analysis and conversion of resulting potential in real-space.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Inverse Kohn-Sham Density Functional Theory: Progress and Challenges

Yuming Shi et al.

Summary: Inverse Kohn-Sham (iKS) methods are necessary for understanding the mapping between densities and potentials in density functional theory. They can aid in building exchange-correlation functionals and density-based embedding techniques. Numerical iKS problems are challenging, with the Wu-Yang method (WY) and partial differential equation constrained optimization (PDE-CO) being practical approaches, but limited by finite basis sets.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Physics, Nuclear

Nuclear energy density functionals grounded in ab initio calculations

F. Marino et al.

Summary: Our paper discusses the construction of a nuclear energy density functional (EDF) from ab initio computations and emphasizes the importance of a systematic approach free from ad hoc assumptions. Through the use of different Hamiltonians, we compute the equations of state (EoSs) for symmetric nuclear and pure neutron matter, and then analyze the binding energies and charge radii of different nuclei using the ab initio based EDF.

PHYSICAL REVIEW C (2021)

Article Physics, Nuclear

Nuclear energy density functionals from empirical ground-state densities

Giacomo Accorto et al.

Summary: A model was developed to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham Hartree-exchange-correlation functional, using empirical exact ground-state densities of finite systems. Testing and illustrative calculations were performed to reproduce the parameters and density dependence of a target functional from two different approximate functionals, based on exact ground-state densities of symmetric N = Z systems.

PHYSICAL REVIEW C (2021)

Article Physics, Nuclear

Comparing different density-matrix expansions for long-range pion exchange

L. Zurek et al.

Summary: Empirical energy density functionals are successful in describing nuclear properties, but incorporating long-range pion interactions via density-matrix expansion is also promising. The study supports the use of density-matrix expansion for chiral pion contributions and emphasizes the importance of treating neutrons and protons separately in scalar-isovector energies.

PHYSICAL REVIEW C (2021)

Article Physics, Nuclear

Model nuclear energy density functionals derived fromab initiocalculations

G. Salvioni et al.

JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS (2020)

Article Chemistry, Physical

Measuring Density-Driven Errors Using Kohn-Sham Inversion

Seungsoo Nam et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Review Physics, Multidisciplinary

A Guided Tour ofab initioNuclear Many-Body Theory

Heiko Hergert

FRONTIERS IN PHYSICS (2020)

Review Physics, Multidisciplinary

Nuclear density functional theory

G. Colo

ADVANCES IN PHYSICS-X (2020)

Article Physics, Nuclear

First step in the nuclear inverse Kohn-Sham problem: From densities to potentials

G. Accorto et al.

PHYSICAL REVIEW C (2020)

Article Optics

Universal nature of different methods of obtaining the exact Kohn-Sham exchange-correlation potential for a given density

Ashish Kumar et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2019)

Article Chemistry, Physical

Machine Learning the Physical Nonlocal Exchange-Correlation Functional of Density-Functional Theory

Jonathan Schmidt et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Optics

Improvement of functionals in density functional theory by the inverse Kohn?Sham method and density functional perturbation theory

Tomoya Naito et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2019)

Article Multidisciplinary Sciences

Exact exchange-correlation potentials from ground-state electron densities

Bikash Kanungo et al.

NATURE COMMUNICATIONS (2019)

Review Chemistry, Physical

Numerical methods for the inverse problem of density functional theory

Daniel S. Jensen et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)

Article Chemistry, Physical

Nonlocal kinetic energy functionals by functional integration

Wenhui Mi et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Review Physics, Nuclear

The compression-mode giant resonances and nuclear incompressibility

Umesh Garg et al.

PROGRESS IN PARTICLE AND NUCLEAR PHYSICS (2018)

Article Chemistry, Physical

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Xavier Andrade et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Physics, Nuclear

Nuclear energy density optimization: Shell structure

M. Kortelainen et al.

PHYSICAL REVIEW C (2014)

Review Physics, Multidisciplinary

Density functional theory: Foundations reviewed

Eugene S. Kryachko et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2014)

Article Computer Science, Interdisciplinary Applications

Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program

Gianluca Colo et al.

COMPUTER PHYSICS COMMUNICATIONS (2013)

Review Physics, Nuclear

Modern ab initio approaches and applications in few-nucleon physics with A ≥ 4

Winfried Leidemann et al.

PROGRESS IN PARTICLE AND NUCLEAR PHYSICS (2013)

Article Multidisciplinary Sciences

The limits of the nuclear landscape

Jochen Erler et al.

NATURE (2012)

Article Chemistry, Physical

Communication: Explicit construction of functional derivatives in potential-driven density-functional theory

Alex P. Gaiduk et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Reconstruction of Density Functionals from Kohn-Sham Potentials by Integration along Density Scaling Paths

Alex P. Gaiduk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)