19 related articles for article (PubMed ID: 24655173)
1. Exploiting the Hessian for a Better Convergence of the SCF-RDMFT Procedure.
Cartier NG; Giesbertz KJH
J Chem Theory Comput; 2024 May; 20(9):3669-3682. PubMed ID: 38668734
[TBL] [Abstract][Full Text] [Related]
2. PySurf: A Framework for Database Accelerated Direct Dynamics.
Menger MFSJ; Ehrmaier J; Faraji S
J Chem Theory Comput; 2020 Dec; 16(12):7681-7689. PubMed ID: 33231447
[TBL] [Abstract][Full Text] [Related]
3. Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics.
Westermayr J; Gastegger M; Marquetand P
J Phys Chem Lett; 2020 May; 11(10):3828-3834. PubMed ID: 32311258
[TBL] [Abstract][Full Text] [Related]
4. Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.
Tishchenko O; Truhlar DG
J Chem Phys; 2010 Feb; 132(8):084109. PubMed ID: 20192292
[TBL] [Abstract][Full Text] [Related]
5. A local interpolation scheme using no derivatives in potential sampling: application to O(1D) + H2 system.
Ishida T; Schatz GC
J Comput Chem; 2003 Jul; 24(9):1077-86. PubMed ID: 12759907
[TBL] [Abstract][Full Text] [Related]
6. Interpolated potential energy surfaces: How accurate do the second derivatives have to be?
Crittenden DL; Jordan MJ
J Chem Phys; 2005 Jan; 122(4):44102. PubMed ID: 15740230
[TBL] [Abstract][Full Text] [Related]
7. Moving least-squares enhanced Shepard interpolation for the fast marching and string methods.
Burger SK; Liu Y; Sarkar U; Ayers PW
J Chem Phys; 2009 Jan; 130(2):024103. PubMed ID: 19154015
[TBL] [Abstract][Full Text] [Related]
8. Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points.
Dawes R; Thompson DL; Guo Y; Wagner AF; Minkoff M
J Chem Phys; 2007 May; 126(18):184108. PubMed ID: 17508793
[TBL] [Abstract][Full Text] [Related]
9. Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms.
Frankcombe TJ
J Chem Phys; 2014 Mar; 140(11):114108. PubMed ID: 24655173
[TBL] [Abstract][Full Text] [Related]
10. Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry.
Bac S; Patra A; Kron KJ; Mallikarjun Sharada S
J Phys Chem A; 2022 Nov; 126(43):7795-7805. PubMed ID: 36282088
[TBL] [Abstract][Full Text] [Related]
11.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
12.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
13.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
14.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
15.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
16.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
17.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
18.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
19.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
[Next] [New Search]