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Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

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TLDR
In this paper, the Flatiron Institute has acknowledged computing resources through UNINETT Sigma2 (National Infrastructure for High Performance Computing and Data Storage in Norway) through Project No. NN2962k.
Abstract
We acknowledge computing resources through UNINETT Sigma2 (National Infrastructure for High Performance Computing and Data Storage in Norway) through Project No. NN2962k. We acknowledge funding from the Marie Sklodowska-Curie European Training Network COSINE (Computational Spectroscopy in Natural Sciences and Engineering) Grant Agreement No. 765739, and the Research Council of Norway through FRINATEK Projects No. 263110 and No. 275506. A. R. was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence Advanced Imaging of Matter (AIM), and Grupos Consolidados Grants No. IT1249-19 and No. SFB925. The Flatiron Institute is a division of the Simons Foundation.

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Quantum Information and Algorithms for Correlated Quantum Matter.

TL;DR: New algorithms and computational approaches to predict and understand the behavior of correlated quantum matter are reviewed, presenting the state-of-the-art in the field toward algorithms with nonexponential complexity for correlated quantum Matter with applications in grand-challenge problems.
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Intermolecular interactions in optical cavities: An ab initio QED study

TL;DR: In this paper, the authors investigate how strong light-matter coupling inside an optical cavity can modify intermolecular forces and illustrate the varying necessity of correlation in their description, and propose optical cavities as a novel tool to manipulate and control ground state properties.
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Catalysis by Dark States in Vibropolaritonic Chemistry

TL;DR: In this paper , it was shown that the overlooked dark modes, while parked at the same energy as bare molecular vibrations, are robustly delocalized across molecules, yielding enhanced channels of vibrational cooling, concomitantly catalyzing a chemical reaction.
Posted Content

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

TL;DR: These findings suggest that recently developed ab initio methods for strong light-matter coupling are suitable to access these local polaritonic effects and provide a detailed understanding of photon-modified chemistry.
Journal ArticleDOI

Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption.

TL;DR: In this article, the authors used a protocol for classical cavity molecular dynamics simulations to numerically investigate the linear and the nonlinear response of liquid carbon dioxide under such VSC conditions following an optical pulse excitation.
References
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Journal ArticleDOI

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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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A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films

TL;DR: In this article, the authors describe a photovoltaic cell, created from low-to medium-purity materials through low-cost processes, which exhibits a commercially realistic energy-conversion efficiency.
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The influence of polarization functions on molecular orbital hydrogenation energies

TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
Journal ArticleDOI

Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals

TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.
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