Exact constraints and appropriate norms in machine-learned exchange-correlation functionals
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Exact constraints and appropriate norms in machine-learned exchange-correlation functionals
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 157, Issue 17, Pages 174106
Publisher
AIP Publishing
Online
2022-10-11
DOI
10.1063/5.0111183
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Perspective on integrating machine learning into computational chemistry and materials science
- (2021) Julia Westermayr et al. JOURNAL OF CHEMICAL PHYSICS
- Pushing the frontiers of density functionals by solving the fractional electron problem
- (2021) James Kirkpatrick et al. SCIENCE
- Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
- (2020) James W. Furness et al. Journal of Physical Chemistry Letters
- Regularized SCAN functional
- (2019) Albert P. Bartók et al. JOURNAL OF CHEMICAL PHYSICS
- Differentiable Programming Tensor Networks
- (2019) Hai-Jun Liao et al. Physical Review X
- Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
- (2019) Yoh Yamamoto et al. JOURNAL OF CHEMICAL PHYSICS
- Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferability
- (2018) Ryo Nagai et al. JOURNAL OF CHEMICAL PHYSICS
- Can exact conditions improve machine-learned density functionals?
- (2018) Jacob Hollingsworth et al. JOURNAL OF CHEMICAL PHYSICS
- Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications
- (2018) Gopalakrishnan Sai Gautam et al. PHYSICAL REVIEW MATERIALS
- Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems
- (2017) Yi Yao et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio theory and modeling of water
- (2017) Mohan Chen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Bypassing the Kohn-Sham equations with machine learning
- (2017) Felix Brockherde et al. Nature Communications
- Kinetic-energy-density dependent semilocal exchange-correlation functionals
- (2016) Fabio Della Sala et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Mastering the game of Go with deep neural networks and tree search
- (2016) David Silver et al. NATURE
- Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
- (2016) Jianwei Sun et al. Nature Chemistry
- The Precision Medicine Initiative
- (2015) Euan A. Ashley JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Gedanken densities and exact constraints in density functional theory
- (2014) John P. Perdew et al. JOURNAL OF CHEMICAL PHYSICS
- Similarity-based machine learning methods for predicting drug–target interactions: a brief review
- (2013) Hao Ding et al. BRIEFINGS IN BIOINFORMATICS
- The DNA data deluge
- (2013) M. C. Schatz et al. IEEE SPECTRUM
- Orbital-free bond breaking via machine learning
- (2013) John C. Snyder et al. JOURNAL OF CHEMICAL PHYSICS
- Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
- (2013) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Laplacian-based models for the exchange energy
- (2012) A. C. Cancio et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Your face looks familiar
- (2012) Lars Chittka et al. NATURE
- Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
- (2012) Jess Wellendorff et al. PHYSICAL REVIEW B
- Finding Density Functionals with Machine Learning
- (2012) John C. Snyder et al. PHYSICAL REVIEW LETTERS
- Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
- (2011) Jianwei Sun et al. PHYSICAL REVIEW B
- Time to automate identification
- (2010) Norman MacLeod et al. NATURE
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response
- (2008) Jianmin Tao et al. PHYSICAL REVIEW B
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started