Measuring orbital interaction using quantum information theory
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In this article, the von Neumann entropies for the interaction of electrons in two orbitals p,q for a given many-body wave function are calculated. But the von-Neumann Entropies are not defined in this paper.About:
This article is published in Chemical Physics.The article was published on 2006-04-21 and is currently open access. It has received 219 citations till now. The article focuses on the topics: Quantum information & Wave function.read more
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A Practical Introduction to Tensor Networks: Matrix Product States and Projected Entangled Pair States
TL;DR: This is a partly non-technical introduction to selected topics on tensor network methods, based on several lectures and introductory seminars given on the subject, that should be a good place for newcomers to get familiarized with some of the key ideas in the field.
Journal ArticleDOI
The Density Matrix Renormalization Group in Quantum Chemistry
TL;DR: A pedagogical overview of the basic challenges of strong correlation, how the density matrix renormalization group works, a survey of its existing applications to molecular problems, and some thoughts on the future of the method are provided.
Journal ArticleDOI
OpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván,Morgane Vacher,Ali Alavi,Celestino Angeli,Francesco Aquilante,Jochen Autschbach,Jie J. Bao,Sergey I. Bokarev,Nikolay A. Bogdanov,Rebecca K. Carlson,Liviu F. Chibotaru,Joel Creutzberg,Joel Creutzberg,Nikesh S. Dattani,Mickaël G. Delcey,Sijia S. Dong,Andreas Dreuw,Leon Freitag,Luis Manuel Frutos,Laura Gagliardi,Frédéric Gendron,Angelo Giussani,Angelo Giussani,Leticia González,Gilbert Grell,Meiyuan Guo,Chad E. Hoyer,Marcus Johansson,Sebastian Keller,Stefan Knecht,Goran Kovačević,Erik Källman,Giovanni Li Manni,Marcus Lundberg,Yingjin Ma,Sebastian Mai,João Pedro Malhado,Per-Åke Malmqvist,Philipp Marquetand,Stefanie A. Mewes,Stefanie A. Mewes,Jesper Norell,Massimo Olivucci,Massimo Olivucci,Massimo Olivucci,Markus Oppel,Quan Manh Phung,Kristine Pierloot,Felix Plasser,Markus Reiher,Andrew M. Sand,Igor Schapiro,Prachi Sharma,Christopher J. Stein,Lasse Kragh Sørensen,Donald G. Truhlar,Mihkel Ugandi,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Oskar Weser,Tomasz Adam Wesolowski,Per-Olof Widmark,Sebastian Wouters,Alexander Zech,J. Patrick Zobel,Roland Lindh +67 more
TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.
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The ab-initio density matrix renormalization group in practice
Roberto Olivares-Amaya,Weifeng Hu,Naoki Nakatani,Naoki Nakatani,Sandeep Sharma,Jun Yang,Garnet Kin-Lic Chan +6 more
TL;DR: By examining a diverse benchmark set of molecules, including π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, some answers are provided to questions about the density matrix renormalization group and how it is used in practice.
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Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
TL;DR: The resulting DMRG-CASSCF method is used to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as beta-carotene, correlating with near-exact accuracy the optimized complete pi-valence space with up to 24 active electrons and orbitals.
References
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TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Density matrix formulation for quantum renormalization groups
TL;DR: A generalization of the numerical renormalization-group procedure used first by Wilson for the Kondo problem is presented and it is shown that this formulation is optimal in a certain sense.
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Asher Peres,Leslie E. Ballentine +1 more
TL;DR: In this article, the authors introduce the concept of complex vector space and describe a set of properties of composite systems, including Bell's Theorem, and the notion of spacetime symmetry.
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Density-matrix algorithms for quantum renormalization groups.
TL;DR: A formulation of numerical real-space renormalization groups for quantum many-body problems is presented and several algorithms utilizing this formulation are outlined, which can be applied to almost any one-dimensional quantum lattice system, and can provide a wide variety of static properties.
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