The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
Alberto Baiardi,Markus Reiher +1 more
TLDR
In this paper, the authors discuss the major features of DMRG, highlighting its strengths and weaknesses also in comparison with other novel approaches, and discuss possible routes to recover dynamical correlation.Abstract:
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison with other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, such as its time-dependent formulation and the application to vibrational spectroscopy.read more
Citations
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Modern quantum chemistry with [Open]Molcas
Francesco Aquilante,Jochen Autschbach,Alberto Baiardi,Stefano Battaglia,Veniamin Borin,Liviu F. Chibotaru,Irene Conti,Luca De Vico,Mickaël G. Delcey,Ignacio Fernández Galván,Nicolas Ferré,Leon Freitag,Marco Garavelli,Xuejun Gong,Stefan Knecht,Ernst D. Larsson,Roland Lindh,Marcus Lundberg,Per-Åke Malmqvist,Artur Nenov,Jesper Norell,Michael Odelius,Massimo Olivucci,Thomas Bondo Pedersen,Laura Pedraza-González,Quan Manh Phung,Kristine Pierloot,Markus Reiher,Igor Schapiro,Javier Segarra-Martí,Francesco Segatta,Luis Seijo,Saumik Sen,Dumitru-Claudiu Sergentu,Christopher J. Stein,Liviu Ungur,Morgane Vacher,Alessio Valentini,Valera Veryazov +38 more
TL;DR: This article provides a comprehensive overview of the main features of the MOLCAS/OpenMolcas code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
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Machine Learning for Electronically Excited States of Molecules.
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Dyson-orbital concepts for description of electrons in molecules.
TL;DR: Numerical comparisons of the amplitudes and probability factors of Dyson orbitals calculated with several self-energy approximations reveal the effects of electron correlation on these uniquely defined, one-electron wavefunctions.
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Computational molecular spectroscopy
Vincenzo Barone,Silvia Alessandrini,Malgorzata Biczysko,James R. Cheeseman,David C. Clary,Anne B. McCoy,Ryan J. DiRisio,Frank Neese,Mattia Melosso,Cristina Puzzarini +9 more
TL;DR: The Primer provides essential information about the characteristics, accuracy and limitations of current computational approaches used for modelling spectroscopic phenomena with a focus on estimating error bars, limitations and coupling interpretability to accuracy.
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