2005
DOI: 10.1103/physreva.72.052505
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Spin and symmetry adaptation of the variational two-electron reduced-density-matrix method

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Cited by 71 publications
(62 citation statements)
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“…As discussed in Ref. [36], when considering singlet states, the use of spin adapted basis functions reduces the dimension of the large block of the 2 G matrix by a factor of 2, leading to substantial computational savings. However, one must be careful when considering non-singlet states, as the spin-block structure of 2 G (and the other spinadapted 2-RDMs) changes in this case [35].…”
Section: Theorymentioning
confidence: 99%
“…As discussed in Ref. [36], when considering singlet states, the use of spin adapted basis functions reduces the dimension of the large block of the 2 G matrix by a factor of 2, leading to substantial computational savings. However, one must be careful when considering non-singlet states, as the spin-block structure of 2 G (and the other spinadapted 2-RDMs) changes in this case [35].…”
Section: Theorymentioning
confidence: 99%
“…We illustrate the method briefly here by reviewing a calculation of the potential energy curve of the hydrogen fluoride molecule [44]. The 2-RDM method with 2-positivity plus the T 2 condition produces a semidefinite program for hydrogen fluoride (after applying spin and symmetry adaptation [23]) with 336 664 variables, 168 432 constraints, 650 583 non-zero elements in the constraint matrix A, and 38 blocks in the solution matrix M . Semidefinite programs with several million variables and constraints have been solved with the method [24,27,28,44,45].…”
Section: Applications Of the 2-rdmmentioning
confidence: 99%
“…Semidefinite programs with several million variables and constraints have been solved with the method [24,27,28,44,45]. Comparisons of the first-order algorithm with second-order primal-dual interior-point algorithms have been reported in the literature [23,42].…”
Section: Applications Of the 2-rdmmentioning
confidence: 99%
“…16 and 17 by means of formalisms related to the particle-hole reduced density matrix framework. [18][19][20][21][22][23][24] In those references, it has also been suggested that the numerical value of the i ( 1 D i i − 2 2 D ii ii ) quantity could constitute an alternative measure of the number of effectively unpaired electrons corresponding to the wave function (N, S) and this result could be compared with those reported using other methods. [25][26][27][28][29][30][31][32][33] According to Eq.…”
Section: A the Seniority Number For A Spin-adapted Wave Functionmentioning
confidence: 99%