Automated construction of potential energy surfaces

被引:60
作者
Majumder, Moumita [1 ]
Ndengue, Steve Alexandre [1 ]
Dawes, Richard [1 ]
机构
[1] Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA
基金
美国国家科学基金会;
关键词
IMLS; automated; PES; van der Waals; LEAST-SQUARES METHODS; AMPLITUDE NUCLEAR MOTION; N-ATOM PROBLEM; PRODUCT REPRESENTATION; VECTOR PARAMETRIZATION; ROTATIONAL-EXCITATION; QUANTUM-MECHANICS; MATRIX-ELEMENTS; BARRIER HEIGHT; CO DIMER;
D O I
10.1080/00268976.2015.1096974
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Methods to construct molecular potential energy surfaces through automated generation of ab initio electronic structure data are reviewed. Given a chosen method for fitting ab initio data (electronic energies represented at particular geometries) into an analytic surface, the questions of how best to select the data point locations and how to interface an electronic structure software package with fitting codes in parallel on a high-performance computing cluster are addressed. It is shown that methods based on interpolating moving least squares fitting are useful as they lend themselves to an algorithm which iteratively refines the fitted surface towards arbitrary accuracy. Several variants of the method are illustrated through examples including spectroscopic potentials for van der Waals systems, systems with high permutation symmetry, reactive systems, and systems with multiple coupled electronic states. An outlook identifying areas for future development is given. [GRAPHICS]
引用
收藏
页码:1 / 18
页数:18
相关论文
共 113 条
[1]  
ANDERSON E., 1999, LAPACK USERSGUIDE, V3rd
[2]  
[Anonymous], 1994, Collaborative Computational Project No. 6
[3]  
[Anonymous], 2004, CONICAL INTERSECTION
[4]   THE THEORY OF SCATTERING BY A RIGID ROTATOR [J].
ARTHURS, AM ;
DALGARNO, A .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 256 (1287) :540-551
[5]   Global permutationally invariant potential energy surface for ozone forming reaction [J].
Ayouz, Mehdi ;
Babikov, Dmitri .
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (16)
[6]   Metastable states of ozone calculated on an accurate potential energy surface [J].
Babikov, D ;
Kendrick, BK ;
Walker, RB ;
Pack, RT ;
Fleurat-Lesard, P ;
Schinke, R .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (14) :6298-6308
[7]   Experimental and theoretical studies of the electronic transitions of BeC [J].
Barker, Beau J. ;
Antonov, Ivan O. ;
Merritt, Jeremy M. ;
Bondybey, Vladimir E. ;
Heaven, Michael C. ;
Dawes, Richard .
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (21)
[8]   The multiconfiguration time-dependent Hartree (MCTDH) method:: a highly efficient algorithm for propagating wavepackets [J].
Beck, MH ;
Jäckle, A ;
Worth, GA ;
Meyer, HD .
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 324 (01) :1-105
[9]   Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations [J].
Behler, Joerg .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (40) :17930-17955
[10]   Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4 [J].
Bender, Jason D. ;
Doraiswamy, Sriram ;
Truhlar, Donald G. ;
Candler, Graham V. .
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (05)