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Showing 1 to 20 of 138 for “"Quantum chemistry"”.
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Accelerating and Converging Stochastic Quantum Chemistry
In the last decade, stochastic versions of quantum chemistry methods such as coupled cluster Monte Carlo (CCMC) or full configuration interaction quantum Monte Carlo (FCIQMC) have made highly accurate energy calculations possible that are not accessible to the corresponding deterministic methods …
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Generalized quantum defect methods in quantum chemistry
The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron - nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound states and free electron scattering properties of molecular systems, which are …
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Quantum chemistry and surface hopping dynamics of azobenzenes
… switches, with the aid of computational chemistry. In the first paper, the isomerization rates of a thermal cis → trans isomerization of azobenzenes for species formed upon an integer electron transfer, i.e., with added or removed electron, are calculated from Eyring’s transition state …
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Tddft Derivative Couplings And Other Topics In Quantum Chemistry
Photochemical reactions, which involve both the ground and excited electronic states of a molecule, can promote processes otherwise inaccessible by normal reactions. In general, photochemical reactions may be classified as adiabatic or nonadiabatic depending on whether the reaction takes place on …
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THE THEORY OF COMBINATORY DIFFERENTIATION AND LOCALITY IN QUANTUM CHEMISTRY
… three of the ideas from my PhD study related to quantum Chemistry. These ideas are alternative mathematical foundations to their respective problems. Two of the three ideas come with a working implementation that empirically demonstrates significant advantages over the state of the art with no …
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Molecular Dynamics and Quantum Chemistry Studies of the Protein Bacteriorhodopsin
"Molecular dynamics (MD) simulations and Quantum Chemistry (QC) calculations are employed to study the structure and function of the protein bacteriorhodopsin (bR), a 26 kD protein which residues in the purple membrane of the bacterium Halobacterium halobium. Bacteriorhodopsin undergoes a …
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Novel Quantum Chemistry Algorithms Based on the Variational Quantum Eigensolver
The variational quantum eigensolver (VQE) approach is currently one of the most promising strategies for simulating chemical systems on quantum hardware. In this work, I will describe a new quantum algorithm and a new set of classical algorithms based on VQE. The quantum algorithm, ADAPT-VQE, shows …
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Challenging systems for quantum chemistry : inorganic excited states and intermolecular aggregates
… focuses on challenging systems for computational chemistry: inorganic excited states and intermolecular aggregates. Excited states of inorganic systems can be extremely challenging for conventional methods of quantum chemistry, mostly due to strong correlation, degeneracy and near-degeneracy …
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Quantum Chemistry Meets Machine Learning: Autonomous Computational Workflow for Chemical Discovery
… revolution is ongoing in computational sciences. Quantum chemistry software and modern computers have developed to a stage where virtual high throughput screening (VHTS), i.e., running thousands of calculations in parallel, becomes possible. This provides great opportunities for developing …
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Application of quantum chemistry calculations in modeling chemical vapor deposition processes
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1998.
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Efficient automated implementation of higher-order many-body methods in quantum chemistry
… 204105 (2006)] for accurate computational thermochemistry in the standard HEAT framework. New spin- integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in …
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Affordable Quantum Chemistry via Data-Driven and Local Approximations to Non-Covalent Interactions
Quantum chemistry (QC) calculations can provide physically-rooted insight into intermolecular interactions. A quantitative understanding of these interactions, in turn, is of crucial importance for chemical problems like the modeling of protein-ligand interactions or molecular crystals and …
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Advances And Applications Of Static And Dynamic Correlation Methods In Ab-Initio Quantum Chemistry
Computational chemistry has made remarkable progress in the last couple of decades due to the availability of better and more powerful computers. However, there is definitely more room for improvement. There are problems in material science and biology that require 102 to 104 atoms to be considered …
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Cluster Dynamical Mean-Field Theory: Applications to High-Tc Cuprates and to Quantum Chemistry
… high-Tc cuprate superconductors as well as a few quantum chemical reference systems. We start with an introduction to the background of the interacting electron systems, followed by a brief description on the current understanding of the physics of high-Tc cuprate superconductors. The approximate …
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Application of Ab-initio Quantum Chemistry Techniques to Hypersonic Flows for Plasma Blackout Alleviation
… for the construction of viscous hypersonic chemistry models using \textit{ab-initio} quantum chemistry techniques, which accounts for both spin-adiabatic and spin-nonadiabatic chemical processes. Next, an analysis is performed on the pressure-dependence of the chemical reactions that are …
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Multiscale Modelling for Automotive Exhaust-Gas Aftertreatment – From the Quantum Chemistry to the Engineering Level
Gegenstand der vorliegenden Arbeit ist die theoretische Untersuchung eines neuartigen Abgas-Nachbehandlungssystemes unter Verwendung eines Multiskalen-Modellierungsansatzes. Prozesse vom Nanobereich (chemische Reaktionen) bis zum Makrobereich (zeitabhängige Umsätze im katalytischen Einzelkanal) …
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Sensitive and high-precision rovibrational spectroscopy of molecular ions relevant to astronomical and quantum chemistry
… three ions are highly relevant to interstellar chemistry and were missing pure rotational transition frequencies that were within the coverage of current observatories. The new rovibrational data were used to predict accurate rotational transition frequencies for all three species, improving the …
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