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A nonorthogonal state-interaction approach for matrix product state wave functions

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Stefan Knecht, Sebastian Keller, Jochen Autschbach, Markus Reiher

Chemical Physics · Submitted 9 Sep 2016

abstract compiled · 2026-09-23 · no language-model review

The authors' main claim Our approach allows us to calculate for example transition and spin-orbit coupling matrix elements between arbitrary electronic states provided that they share the same one-electron basis functions and active orbital space, respectively.

how it is stated · asserted 0.58 read the record →

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arXiv ID1609.02684 (version 1)
Pith ID3EXXVSNV, Pith's permanent record of this paper and its review
CitationJochen Autschbach, Markus Reiher, Sebastian Keller, Stefan Knecht. "A nonorthogonal state-interaction approach for matrix product state wave functions." arXiv:1609.02684 (2016). https://pith.science/paper/3EXXVSNV
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The compiled record

The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.

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Compiled by classifier-1.13.0 via TypeSafe API, question bank abstract-p1-20260923, 2026-09-23: 1 request, 4,292 input tokens.

What the abstract itself states, as probabilities: claims first 0.51 · states limitation 0.86 · human participants 0.01 · controlled comparison 0.02 · randomized assignment 0.01 · states quantitative result 0.03 · compares with prior results 0.37 · mentions code or data availability 0.02.

The abstract, sentence by sentence

arXiv listing abstract v1. Results and the main claim are underlined; .

We present a state-interaction approach for matrix product state (MPS) wave functions in a nonorthogonal molecular orbital basis. Our approach allows us to calculate for example transition and spin-orbit coupling matrix elements between arbitrary electronic states provided that they share the same one-electron basis functions and active orbital space, respectively. The key element is the transformation of the MPS wave functions of different states from a nonorthogonal to a biorthonormal molecular orbital basis representation exploiting a sequence of non-unitary transformations following a proposal by Malmqvist (Int. J. Quantum Chem. 30, 479 (1986)). This is well-known for traditional wave-function parametrizations but has not yet been exploited for MPS wave functions.

background contribution method result interpretation main claim

What the classifier reports for each sentence. The number is the probability it gave the label.
#sentencerolethe authors' own workstates the main conclusionstrength
s0 We present a state-interaction approach for matrix product state (MPS) wave functions in a nonorthogonal molecular orbital basis. contribution 1.00 0.92 0.25 asserted 1.00
s1 Our approach allows us to calculate for example transition and spin-orbit coupling matrix elements between arbitrary electronic states provided that they share the same one-electron basis functions and active orbital space, respectively. contribution 0.73 0.80 0.19 asserted 0.58
s2 The key element is the transformation of the MPS wave functions of different states from a nonorthogonal to a biorthonormal molecular orbital basis representation exploiting a sequence of non-unitary transformations following a proposal by Malmqvist (Int. method 0.97 0.65 0.22 asserted 1.00
s3 J. Quantum Chem. 30, 479 (1986)). background 0.72 0.05 0.04 unclear 0.87
s4 This is well-known for traditional wave-function parametrizations but has not yet been exploited for MPS wave functions. gap 0.93 0.10 0.14 asserted 1.00

What kind of paper the classifier reports this is: method or tool 1.00 · evidence from proof or derivation 0.51.

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  • P abstract
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  • S sections
  • T body sentences
  • C citations
  • R cross-paper relations

Every quoted sentence on this record is the authors'. Every label is from Pith's closed vocabulary, with the probability shown beside it. Every number in the measurements table is the authors', checked by code. Record as JSON

The paper
Original abstract

We present a state-interaction approach for matrix product state (MPS) wave functions in a nonorthogonal molecular orbital basis. Our approach allows us to calculate for example transition and spin-orbit coupling matrix elements between arbitrary electronic states provided that they share the same one-electron basis functions and active orbital space, respectively. The key element is the transformation of the MPS wave functions of different states from a nonorthogonal to a biorthonormal molecular orbital basis representation exploiting a sequence of non-unitary transformations following a proposal by Malmqvist (Int. J. Quantum Chem. 30, 479 (1986)). This is well-known for traditional wave-function parametrizations but has not yet been exploited for MPS wave functions.

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Each citing sentence is taken from the citing paper's LaTeX source and typed by Pith's classifier. A label appears at probability 0.8 or more (0.95 for support), a contest at 0.7 or more; the quoted words are the citing authors'. How each label was checked · JSON

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Uses the method or tool of 1 paper

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