4.6 Article

Accurate Kohn-Sham auxiliary system from the ground-state density of solids

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

Density-functional theory vs density-functional fits

Axel D. Becke

Summary: Kohn-Sham density-functional theory has evolved significantly over the past few decades, from simple models free of empirical parameters to heavily fit density functionals with dozens of empirical parameters. This trend has led to a loss of physical modeling based on theory.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework

Jannis Erhard et al.

Summary: We present a KS inversion approach to construct exchange-correlation potentials corresponding to given electron densities. The method uses an iterative procedure with linear response to update potentials, and all quantities are represented by Gaussian basis functions. This new method provides numerically stable results even with standard basis sets and has been successfully applied to various atoms and molecules. The proposed KS inversion method shows promising potential for density-partition-based quantum embedding and subsystem density-functional methods.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems

Vladimir U. Nazarov

Summary: The ionization potential (IP) theorem in Kohn-Sham density functional theory explains the relationship between HOMO energy and the first IP, but it may not hold for mesoscopic systems. Research shows that this could lead to issues with the KS valence band in addressing the work-function problem.

JOURNAL OF CHEMICAL PHYSICS (2021)

Review Chemistry, Multidisciplinary

Learning to Approximate Density Functionals

Bhupalee Kalita et al.

Summary: Density functional theory (DFT) calculations are widely used in scientific research, with machine learning (ML) offering new possibilities for improving the accuracy and usefulness of these calculations. ML has the potential to propose or enhance approximations for DFT, but challenges such as generalization remain to be addressed for implementing ML-designed functionals in standard codes.

ACCOUNTS OF CHEMICAL RESEARCH (2021)

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

Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation

Stefan Riemelmoser et al.

Summary: The OEP method provides a clear way to construct the Kohn-Sham potential, but solving the OEP equation is computationally expensive and must be done self-consistently; large scale solid state applications have so far only been done using QPA, neglecting certain dynamic screening effects; the exact RPA-OEP for 15 semiconductors and insulators was obtained through direct solution of the linearized Sham-Schluter equation.

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 Computer Science, Interdisciplinary Applications

The ABINIT project: Impact, environment and recent developments

Xavier Gonze et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Chemistry, Physical

Density-inversion method for the Kohn-Sham potential: Role of the screening density

Timothy J. Callow et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

A general penalty method for density-to-potential inversion

Ashish Kumar et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)

Article Chemistry, Physical

Measuring Density-Driven Errors Using Kohn-Sham Inversion

Seungsoo Nam et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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 Multidisciplinary Sciences

Exact exchange-correlation potentials from ground-state electron densities

Bikash Kanungo et al.

NATURE COMMUNICATIONS (2019)

Article Materials Science, Multidisciplinary

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

J. Wetherell et al.

PHYSICAL REVIEW B (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)

Review Chemistry, Multidisciplinary

Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method

Mario Motta et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Physical

Potential Functional Embedding Theory with an Improved Kohn-Sham Inversion Algorithm

Qi Ou et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Physics, Condensed Matter

A local Fock-exchange potential in Kohn-Sham equations

T. W. Hollins et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Physical

How Interatomic Steps in the Exact Kohn-Sham Potential Relate to Derivative Discontinuities of the Energy

M. J. P. Hodgson et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Multidisciplinary Sciences

Density functional theory is straying from the path toward the exact functional

Michael G. Medvedev et al.

SCIENCE (2017)

Article Materials Science, Multidisciplinary

Origin of static and dynamic steps in exact Kohn-Sham potentials

M. J. P. Hodgson et al.

PHYSICAL REVIEW B (2016)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Chemistry, Physical

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

Daniele Varsano et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Efficient self-consistent treatment of electron correlation within the random phase approximation

Patrick Bleiziffer et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Removal of Basis-Set Artifacts in Kohn-Sham Potentials Recovered from Electron Densities

Alex P. Gaiduk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Materials Science, Multidisciplinary

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

David Waroquiers et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

Optimized norm-conserving Vanderbilt pseudopotentials

D. R. Hamann

PHYSICAL REVIEW B (2013)

Article Physics, Multidisciplinary

Understanding and Reducing Errors in Density Functional Calculations

Min-Cheol Kim et al.

PHYSICAL REVIEW LETTERS (2013)

Article Computer Science, Interdisciplinary Applications

LIBXC: A library of exchange and correlation functionals for density functional theory

Miguel A. L. Marques et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Chemistry, Physical

Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem

Ilya G. Ryabinkin et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Unambiguous optimization of effective potentials in finite basis sets

Christoph R. Jacob

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Correlation energy functional and potential from time-dependent exact-exchange theory

Maria Hellgren et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Exact Kohn-Sham potential of strongly correlated finite systems

N. Helbig et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Physics, Multidisciplinary

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Materials Science, Multidisciplinary

Correlation potential in density functional theory at the GWA level: Spherical atoms

Maria Hellgren et al.

PHYSICAL REVIEW B (2007)

Article Physics, Multidisciplinary

Optimized effective potentials in finite basis sets

Tim Heaton-Burgess et al.

PHYSICAL REVIEW LETTERS (2007)

Article Materials Science, Multidisciplinary

Effect of spatial nonlocality on the density functional band gap

Myrta Gruning et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Physical

A simple effective potential for exchange

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Multidisciplinary

Quasiparticle self-consistent GW theory

M. van Schilfgaarde et al.

PHYSICAL REVIEW LETTERS (2006)

Article Chemistry, Physical

Density functionals from many-body perturbation theory:: The band gap for semiconductors and insulators

M Grüning et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Materials Science, Multidisciplinary

Band-gap energy in the random-phase approximation to density-functional theory

YM Niquet et al.

PHYSICAL REVIEW B (2004)

Review Chemistry, Physical

Adiabatic connection approach to density functional theory of electronic systems

A Savin et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Physics, Multidisciplinary

Quantum Monte Carlo method using phase-free random walks with slater determinants

SW Zhang et al.

PHYSICAL REVIEW LETTERS (2003)

Article Chemistry, Physical

Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials

DP Chong et al.

JOURNAL OF CHEMICAL PHYSICS (2002)