Literature DB >> 9977606

Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals.

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Abstract

Year:  1995        PMID： 9977606     DOI： 10.1103/physrevb.51.9455

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  3 in total

1.  Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS.

Authors:  Zhaolong Luo; Xinming Qin; Lingyun Wan; Wei Hu; Jinlong Yang
Journal:  Front Chem       Date:  2020-11-26       Impact factor: 5.221

2.  Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems.

Authors:  Martina Stella; Kritam Thapa; Luigi Genovese; Laura E Ratcliff
Journal:  J Chem Theory Comput       Date:  2022-04-26       Impact factor: 6.578

3.  Linear Weak Scalability of Density Functional Theory Calculations without Imposing Electron Localization.

Authors:  Marcel D Fabian; Ben Shpiro; Roi Baer
Journal:  J Chem Theory Comput       Date:  2022-03-26       Impact factor: 6.006
  3 in total

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