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 *

206 related articles for article (PubMed ID: 29764141)

  • 1. Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo.
    Motta M; Zhang S
    J Chem Phys; 2018 May; 148(18):181101. PubMed ID: 29764141
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Accurate and efficient calculations of Hellmann-Feynman forces for quantum computation.
    Lai J; Fan Y; Fu Q; Li Z; Yang J
    J Chem Phys; 2023 Sep; 159(11):. PubMed ID: 37724727
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo.
    Purwanto W; Zhang S; Krakauer H
    J Chem Theory Comput; 2013 Nov; 9(11):4825-33. PubMed ID: 26583401
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C(2) singlet states.
    Purwanto W; Zhang S; Krakauer H
    J Chem Phys; 2009 Mar; 130(9):094107. PubMed ID: 19275396
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Practical Schemes for Accurate Forces in Quantum Monte Carlo.
    Moroni S; Saccani S; Filippi C
    J Chem Theory Comput; 2014 Nov; 10(11):4823-9. PubMed ID: 26584369
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals.
    Kurian JS; Ye HZ; Mahajan A; Berkelbach TC; Sharma S
    J Chem Theory Comput; 2024 Jan; 20(1):134-142. PubMed ID: 38113195
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo.
    Shee J; Zhang S; Reichman DR; Friesner RA
    J Chem Theory Comput; 2017 Jun; 13(6):2667-2680. PubMed ID: 28481546
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets.
    Pathak S; López IE; Lee AJ; Bricker WP; Fernández RL; Lehtola S; Rackers JA
    J Chem Phys; 2023 Jan; 158(1):014104. PubMed ID: 36610956
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A diffusion quantum Monte Carlo study of geometries and harmonic frequencies of molecules.
    Lu SI
    J Chem Phys; 2004 Jan; 120(1):14-7. PubMed ID: 15267255
    [TBL] [Abstract][Full Text] [Related]  

  • 10. On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.
    Shee J; Rudshteyn B; Arthur EJ; Zhang S; Reichman DR; Friesner RA
    J Chem Theory Comput; 2019 Apr; 15(4):2346-2358. PubMed ID: 30883110
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach.
    Lee J; Malone FD; Morales MA; Reichman DR
    J Chem Theory Comput; 2021 Jun; 17(6):3372-3387. PubMed ID: 33983735
    [TBL] [Abstract][Full Text] [Related]  

  • 12. An auxiliary-field quantum Monte Carlo study of the chromium dimer.
    Purwanto W; Zhang S; Krakauer H
    J Chem Phys; 2015 Feb; 142(6):064302. PubMed ID: 25681901
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking.
    Lee J; Pham HQ; Reichman DR
    J Chem Theory Comput; 2022 Dec; 18(12):7024-7042. PubMed ID: 36255074
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C
    Lee J; Malone FD; Morales MA
    J Chem Theory Comput; 2020 May; 16(5):3019-3027. PubMed ID: 32283932
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate, efficient, and simple forces computed with quantum Monte Carlo methods.
    Chiesa S; Ceperley DM; Zhang S
    Phys Rev Lett; 2005 Jan; 94(3):036404. PubMed ID: 15698293
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A structural optimization algorithm with stochastic forces and stresses.
    Chen S; Zhang S
    Nat Comput Sci; 2022 Nov; 2(11):736-744. PubMed ID: 38177372
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Pulay forces from localized orbitals optimized in situ using a psinc basis set.
    Ruiz-Serrano Á; Hine ND; Skylaris CK
    J Chem Phys; 2012 Jun; 136(23):234101. PubMed ID: 22779575
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.
    Weber JL; Vuong H; Devlaminck PA; Shee J; Lee J; Reichman DR; Friesner RA
    J Chem Theory Comput; 2022 Jun; 18(6):3447-3459. PubMed ID: 35507769
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.
    Zhang S; Malone FD; Morales MA
    J Chem Phys; 2018 Oct; 149(16):164102. PubMed ID: 30384739
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Local Embedding and Effective Downfolding in the Auxiliary-Field Quantum Monte Carlo Method.
    Eskridge B; Krakauer H; Zhang S
    J Chem Theory Comput; 2019 Jul; 15(7):3949-3959. PubMed ID: 31244125
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.