Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 153, Issue 20, Pages 204111
Publisher
AIP Publishing
Online
2020-11-30
DOI
10.1063/5.0033326
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Long-range-corrected multiconfiguration density functional with the on-top pair density
- (2020) Michał Hapka et al. JOURNAL OF CHEMICAL PHYSICS
- Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity
- (2020) Alberto Fabrizio et al. CHIMIA
- Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
- (2020) Raimon Fabregat et al. Journal of Chemical Theory and Computation
- Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics
- (2020) Chenru Duan et al. Journal of Chemical Theory and Computation
- Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
- (2019) Justin S. Smith et al. Nature Communications
- On-Top Ratio for Atoms and Molecules
- (2019) Rebecca K. Carlson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Self-Interaction Error in Density Functional Theory: An Appraisal
- (2018) Junwei Lucas Bao et al. Journal of Physical Chemistry Letters
- Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
- (2018) Andrea Grisafi et al. PHYSICAL REVIEW LETTERS
- Towards exact molecular dynamics simulations with machine-learned force fields
- (2018) Stefan Chmiela et al. Nature Communications
- Transferable Machine-Learning Model of the Electron Density
- (2018) Andrea Grisafi et al. ACS Central Science
- Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs
- (2017) Junwei Lucas Bao et al. Journal of Chemical Theory and Computation
- Analytic Gradients for Complete Active Space Pair-Density Functional Theory
- (2017) Andrew M. Sand et al. Journal of Chemical Theory and Computation
- Automatic Generation of Auxiliary Basis Sets
- (2017) Georgi L. Stoychev et al. Journal of Chemical Theory and Computation
- Bypassing the Kohn-Sham equations with machine learning
- (2017) Felix Brockherde et al. Nature Communications
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
- (2016) Laura Gagliardi et al. ACCOUNTS OF CHEMICAL RESEARCH
- Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation
- (2016) Chad E. Hoyer et al. Journal of Physical Chemistry Letters
- A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects
- (2015) Stefan Grimme et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
- (2015) Soumen Ghosh et al. Journal of Chemical Theory and Computation
- Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
- (2014) Piotr de Silva et al. Journal of Chemical Theory and Computation
- Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
- (2014) Rebecca K. Carlson et al. Journal of Chemical Theory and Computation
- Multiconfiguration Pair-Density Functional Theory
- (2014) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
- (2011) Julia Contreras-García et al. Journal of Chemical Theory and Computation
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Add 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 NowCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now