4.7 Article

Density functional applications of jellium with a local gap model correlation energy functional

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Efficient Band Calculation of Two-Dimensional Materials from Semilocal Density Functionals

Abhilash Patra et al.

Summary: This study evaluates the accuracy of recently developed semilocal exchange-correlation energy functionals and potentials in predicting the band gap of 2D materials, comparing their performance against each other. The results show that different methods have their own characteristics in calculating band gaps of 2D materials, with GLLB-SC method being more accurate in certain cases.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Physics, Multidisciplinary

Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids

Subrata Jana et al.

Summary: The importance of the Pauli kinetic energy enhancement factor alpha in constructing meta-GGA exchange-correlation energy functionals is discussed, along with the proposal of the MGGAC functional and its revised correlation energy. The successful implication of the alpha ingredient leads to significant improvements in solid structural and energetic properties, demonstrating usefulness in addressing current challenging solid-state problems.

NEW JOURNAL OF PHYSICS (2021)

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Accurate density functional made more versatile

Subrata Jana et al.

Summary: A new correlation energy functional compatible with the Tao-Mo semilocal functional has been proposed, showing improvement in most cases compared to the existing functional. The exchange-correction functional can solve difficult solid-state problems and has broad applicability in condensed matter physics and quantum chemistry.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals

Fabien Tran et al.

Summary: In this study, various DFT approximations were evaluated for their accuracy in predicting bandgaps of two-dimensional materials. The GLLB-SC potential and mTASK functional were found to provide bandgaps closest to G(0)W(0). The MBJ potential showed good accuracy comparable to the more expensive HSE06 functional.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Tomas Rauch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

Pedro Borlido et al.

NPJ COMPUTATIONAL MATERIALS (2020)

Article Chemistry, Physical

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

Abhilash Patra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Medicinal

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Materials Science, Multidisciplinary

Relevance of the Pauli kinetic energy density for semilocal functionals

Bikash Patra et al.

PHYSICAL REVIEW B (2019)

Article Physics, Multidisciplinary

Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation

Thilo Aschebrock et al.

PHYSICAL REVIEW RESEARCH (2019)

Article Chemistry, Physical

Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method

Subrata Jana et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Exchange functionals based on finite uniform electron gases

Pierre-Francois Loos

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Materials Science, Multidisciplinary

Jellium-with-gap model applied to semilocal kinetic functionals

Lucian A. Constantin et al.

PHYSICAL REVIEW B (2017)

Article Chemistry, Physical

Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model

Eduardo Fabiano et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality

Lucian A. Constantin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Spin-dependent gradient correction for more accurate atomization energies of molecules

Lucian A. Constantin et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Perspective on density functional theory

Kieron Burke

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Electron correlation methods based on the random phase approximation

Henk Eshuis et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Chemistry, Physical

Thinking outside the box: The uniform electron gas on a hypersphere

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Communication: Ionization potentials in the limit of large atomic number

Lucian A. Constantin et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Accurate surface and adsorption energies from many-body perturbation theory

L. Schimka et al.

NATURE MATERIALS (2010)

Article Materials Science, Multidisciplinary

Subsystem functionals and the missing ingredient of confinement physics in density functionals

Feng Hao et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Leading corrections to local approximations

Attila Cangi et al.

PHYSICAL REVIEW B (2010)

Article Chemistry, Physical

Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density

Donghyung Lee et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Physics, Condensed Matter

A local-density approximation for the exchange energy functional for excited states: The band-gap problem

Moshiour Rahaman et al.

PHYSICA B-CONDENSED MATTER (2009)

Article Materials Science, Multidisciplinary

Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules

Lucian A. Constantin et al.

PHYSICAL REVIEW B (2009)

Article Chemistry, Physical

Developing the random phase approximation into a practical post-Kohn-Sham correlation model

Filipp Furche

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Physics, Multidisciplinary

Semiclassical origins of density functionals

Peter Elliott et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Physical

Density scaling and relaxation of the Pauli principle

Robert C. Morrison et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Hierarchy of equations in the generalized density functional theory

A Nagy

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

Article Optics

Local-density approximation for the exchange energy functional in excited-state density functional theory

P Samal et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2005)

Review Chemistry, Physical

Time-dependent density functional theory: Past, present, and future

K Burke et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Density scaling and exchange-correlation energy

A Nagy

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Physical

Benchmark databases for nonbonded interactions and their use to test density functional theory

Y Zhao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

Y Zhao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Review Chemistry, Physical

Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional

JP Perdew et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Physics, Applied

Band parameters for III-V compound semiconductors and their alloys

I Vurgaftman et al.

JOURNAL OF APPLIED PHYSICS (2001)

Article Physics, Condensed Matter

Evaluating density functional performance for the quasi-two-dimensional electron gas

L Pollack et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2000)