General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations
Author:
Affiliation:
1. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States
2. Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
Funder
Basic Energy Sciences
Vagelos Institute for Energy Science and Technology, University of Pennsylvania
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00238
Reference39 articles.
1. Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
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3. DGDFT: A massively parallel method for large scale density functional theory calculations
4. Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory
5. Finite-difference-pseudopotential method: Electronic structure calculations without a basis
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1. Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory;Journal of Chemical Theory and Computation;2023-06-29
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