Literature DB >> 23574215

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.

Jörg Kussmann1, Christian Ochsenfeld.   

Abstract

We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix before its evaluation, thus providing an asymptotical linear-scaling behavior for non-metallic systems. Our screening procedure proves to be highly suitable for exchange matrix calculations on massively parallel computing architectures, such as graphical processing units, for which we present a first linear-scaling exchange matrix evaluation algorithm.

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Year:  2013        PMID： 23574215     DOI： 10.1063/1.4796441

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  9 in total

1.  Rational Design of Covalent Cobaloxime-Covalent Organic Framework Hybrids for Enhanced Photocatalytic Hydrogen Evolution.

Authors:  Kerstin Gottschling; Gökcen Savasci; Hugo Vignolo-González; Sandra Schmidt; Philipp Mauker; Tanmay Banerjee; Petra Rovó; Christian Ochsenfeld; Bettina V Lotsch
Journal:  J Am Chem Soc       Date:  2020-07-06       Impact factor: 15.419

2.  Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors.

Authors:  Laurens D M Peters; Jörg Kussmann; Christian Ochsenfeld
Journal:  J Chem Theory Comput       Date:  2019-11-25       Impact factor: 6.006

3.  Ionothermal Synthesis of Imide-Linked Covalent Organic Frameworks.

Authors:  Johannes Maschita; Tanmay Banerjee; Gökcen Savasci; Frederik Haase; Christian Ochsenfeld; Bettina V Lotsch
Journal:  Angew Chem Int Ed Engl       Date:  2020-08-11       Impact factor: 15.336

4.  Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants.

Authors:  Felix H Bangerter; Michael Glasbrenner; Christian Ochsenfeld
Journal:  J Chem Theory Comput       Date:  2022-08-09       Impact factor: 6.578

5.  A tunable azine covalent organic framework platform for visible light-induced hydrogen generation.

Authors:  Vijay S Vyas; Frederik Haase; Linus Stegbauer; Gökcen Savasci; Filip Podjaski; Christian Ochsenfeld; Bettina V Lotsch
Journal:  Nat Commun       Date:  2015-09-30       Impact factor: 14.919

6.  Single-Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts.

Authors:  Tanmay Banerjee; Frederik Haase; Gökcen Savasci; Kerstin Gottschling; Christian Ochsenfeld; Bettina V Lotsch
Journal:  J Am Chem Soc       Date:  2017-11-03       Impact factor: 15.419

7.  Topochemical conversion of an imine- into a thiazole-linked covalent organic framework enabling real structure analysis.

Authors:  Frederik Haase; Erik Troschke; Gökcen Savasci; Tanmay Banerjee; Viola Duppel; Susanne Dörfler; Martin M J Grundei; Asbjörn M Burow; Christian Ochsenfeld; Stefan Kaskel; Bettina V Lotsch
Journal:  Nat Commun       Date:  2018-07-03       Impact factor: 14.919

8.  Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics.

Authors:  Laurens D M Peters; Jörg Kussmann; Christian Ochsenfeld
Journal:  J Phys Chem Lett       Date:  2020-05-06       Impact factor: 6.475

9.  Predicting 19 F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase-Inhibitor Complex.

Authors:  Johannes C B Dietschreit; Annika Wagner; T Anh Le; Philipp Klein; Hermann Schindelin; Till Opatz; Bernd Engels; Ute A Hellmich; Christian Ochsenfeld
Journal:  Angew Chem Int Ed Engl       Date:  2020-05-25       Impact factor: 15.336
  9 in total

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