EDITORIAL
Published on 12 Jul 2021
Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry
doi 10.3389/fchem.2021.705762
- 3,839 views
- 8 citations
- Frontiers in Chemistry
- Theoretical and Computational Chemistry
- Research Topics
- Advances in Density Functional Theory and Beyond for Computational Chemistry
Advances in Density Functional Theory and Beyond for Computational Chemistry
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Articles
ORIGINAL RESEARCH
Published on 10 Dec 2020
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
doi 10.3389/fchem.2020.581058
- 2,423 views
- 17 citations
ORIGINAL RESEARCH
Published on 10 Dec 2020
Solving Coupled Cluster Equations by the Newton Krylov Method
doi 10.3389/fchem.2020.590184
- 3,096 views
- 8 citations
ORIGINAL RESEARCH
Published on 08 Dec 2020
Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach
doi 10.3389/fchem.2020.588808
- 2,140 views
- 4 citations
ORIGINAL RESEARCH
Published on 04 Dec 2020
Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
doi 10.3389/fchem.2020.590047
- 1,941 views
- 4 citations
ORIGINAL RESEARCH
Published on 26 Nov 2020
Crystal Structure Prediction of Binary Alloys via Deep Potential
doi 10.3389/fchem.2020.589795
- 4,745 views
- 18 citations
ORIGINAL RESEARCH
Published on 26 Nov 2020
Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS
doi 10.3389/fchem.2020.589910
- 3,345 views
- 6 citations
ORIGINAL RESEARCH
Published on 10 Nov 2020
Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals
doi 10.3389/fchem.2020.589992
- 2,071 views
- 4 citations
ORIGINAL RESEARCH
Published on 05 Nov 2020
TAO-DFT-Based Ab Initio Molecular Dynamics
doi 10.3389/fchem.2020.589432
- 4,508 views
- 10 citations
ORIGINAL RESEARCH
Published on 23 Oct 2020
Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
doi 10.3389/fchem.2020.584203
- 3,168 views
- 62 citations
Published in
Frontiers in Chemistry
- Theoretical and Computational Chemistry
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