These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

169 related articles for article (PubMed ID: 33324611)

  • 1. Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS.
    Luo Z; Qin X; Wan L; Hu W; Yang J
    Front Chem; 2020; 8():589910. PubMed ID: 33324611
    [TBL] [Abstract][Full Text] [Related]  

  • 2. GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.
    Maia JDC; Dos Anjos Formiga Cabral L; Rocha GB
    J Mol Model; 2020 Oct; 26(11):313. PubMed ID: 33090341
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals.
    Lebedeva IV; García A; Artacho E; Ordejón P
    R Soc Open Sci; 2023 Apr; 10(4):230063. PubMed ID: 37122948
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Electronic annealing Fermi operator expansion for DFT calculations on metallic systems.
    Aarons J; Skylaris CK
    J Chem Phys; 2018 Feb; 148(7):074107. PubMed ID: 29471650
    [TBL] [Abstract][Full Text] [Related]  

  • 5. High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight.
    Hu W; Qin X; Jiang Q; Chen J; An H; Jia W; Li F; Liu X; Chen D; Liu F; Zhao Y; Yang J
    Sci Bull (Beijing); 2021 Jan; 66(2):111-119. PubMed ID: 36654217
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.
    Womack JC; Mardirossian N; Head-Gordon M; Skylaris CK
    J Chem Phys; 2016 Nov; 145(20):204114. PubMed ID: 27908114
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.
    Lin P; Ren X; He L
    J Chem Theory Comput; 2021 Jan; 17(1):222-239. PubMed ID: 33307678
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.
    Andermatt S; Cha J; Schiffmann F; VandeVondele J
    J Chem Theory Comput; 2016 Jul; 12(7):3214-27. PubMed ID: 27244103
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion.
    Lin L; Chen M; Yang C; He L
    J Phys Condens Matter; 2013 Jul; 25(29):295501. PubMed ID: 23803312
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO.
    Qin X; Shang H; Yang J
    Front Chem; 2023; 11():1232425. PubMed ID: 37577064
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Parallel and Low-Order Scaling Implementation of Hartree-Fock Exchange Using Local Density Fitting.
    Köppl C; Werner HJ
    J Chem Theory Comput; 2016 Jul; 12(7):3122-34. PubMed ID: 27267488
    [TBL] [Abstract][Full Text] [Related]  

  • 12. An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix.
    Guo Y; Li W; Li S
    J Chem Phys; 2011 Oct; 135(13):134107. PubMed ID: 21992282
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.
    Kussmann J; Ochsenfeld C
    J Chem Phys; 2007 Nov; 127(20):204103. PubMed ID: 18052415
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage.
    Rudberg E; Rubensson EH; Sałek P
    J Chem Theory Comput; 2011 Feb; 7(2):340-50. PubMed ID: 26596156
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.
    Mniszewski SM; Cawkwell MJ; Wall ME; Mohd-Yusof J; Bock N; Germann TC; Niklasson AM
    J Chem Theory Comput; 2015 Oct; 11(10):4644-54. PubMed ID: 26574255
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes.
    Xiang HJ; Liang WZ; Yang J; Hou JG; Zhu Q
    J Chem Phys; 2005 Sep; 123(12):124105. PubMed ID: 16392473
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.
    Hine ND; Haynes PD; Mostofi AA; Payne MC
    J Chem Phys; 2010 Sep; 133(11):114111. PubMed ID: 20866130
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
    Coriani S; Høst S; Jansík B; Thøgersen L; Olsen J; Jørgensen P; Reine S; Pawłowski F; Helgaker T; Sałek P
    J Chem Phys; 2007 Apr; 126(15):154108. PubMed ID: 17461615
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix.
    Damle A; Lin L; Ying L
    J Chem Theory Comput; 2015 Apr; 11(4):1463-9. PubMed ID: 26574357
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.