Literature DB >> 10056735

Efficient linear scaling algorithm for tight-binding molecular dynamics.

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Abstract

Year:  1994        PMID： 10056735     DOI： 10.1103/PhysRevLett.73.122

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


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  5 in total

1.  Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals.

Authors:  Steven K Burger; Weitao Yang
Journal:  J Phys Condens Matter       Date:  2008-07-23       Impact factor: 2.333

2.  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

3.  Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets.

Authors:  Ben Shpiro; Marcel David Fabian; Eran Rabani; Roi Baer
Journal:  J Chem Theory Comput       Date:  2022-01-31       Impact factor: 6.006

4.  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

5.  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
  5 in total

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