Analytic Matrix Elements and Gradients with Shifted Correlated Gaussians

被引:6
作者
Fedorov, D. V. [1 ]
机构
[1] Aarhus Univ, Inst Phys & Astron, Ny Munkegade 120, DK-8000 Aarhus C, Denmark
关键词
NON-BORN-OPPENHEIMER;
D O I
10.1007/s00601-016-1183-0
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Matrix elements between shifted correlated Gaussians of various potentials with several form-factors are shown to be analytic. Their gradients with respect to the non-linear parameters of the Gaussians are also analytic. Analytic matrix elements are of importance for the correlated Gaussian method in quantum few-body physics.
引用
收藏
页数:13
相关论文
共 11 条
[1]   Universal all-particle explicitly-correlated Gaussians for non-Born-Oppenheimer calculations of molecular rotationless states [J].
Bubin, Sergiy ;
Formanek, Martin ;
Adamowicz, Ludwik .
CHEMICAL PHYSICS LETTERS, 2016, 647 :122-126
[2]   Born-Oppenheimer and Non-Born-Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians [J].
Bubin, Sergiy ;
Pavanelo, Michele ;
Tung, Wei-Cheng ;
Sharkey, Keeper L. ;
Adamowicz, Ludwik .
CHEMICAL REVIEWS, 2013, 113 (01) :36-79
[3]   Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians [J].
Cafiero, M ;
Adamowicz, L .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 82 (04) :151-159
[4]   Extension of the correlated Gaussian hyperspherical method to more particles and dimensions [J].
Daily, K. M. ;
Greene, Chris H. .
PHYSICAL REVIEW A, 2014, 89 (01)
[5]  
Keeper L., 2011, J CHEM PHYS, V134
[6]   Theory and application of explicitly correlated Gaussians [J].
Mitroy, Jim ;
Bubin, Sergiy ;
Horiuchi, Wataru ;
Suzuki, Yasuyuki ;
Adamowicz, Ludwik ;
Cencek, Wojciech ;
Szalewicz, Krzysztof ;
Komasa, Jacek ;
Blume, D. ;
Varga, Kalman .
REVIEWS OF MODERN PHYSICS, 2013, 85 (02) :693-749
[7]  
Ring P., 2004, The nuclear many-body problem
[8]  
Suzuki Y., 1998, Stochastic Variational Approach to Quantum Mechanical Few-Body Problems
[9]  
Theiler J, 2009, GNU Scientific Library Reference Manual: For GSL Version 1.12, Network Theory, V3
[10]   Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions [J].
Tung, Wei-Cheng ;
Adamowicz, Ludwik .
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (12)