Sabre Kais Group

Quantum Information and Quantum Computation

Adiabatic Quantum Computing

Adiabatic Quantum Computing

The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception.

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Quantum Algorithms for Quantum Chemistry

Quantum Algorithms for Quantum Chemistry

Quantum simulation is one of the most promising near term applications for quantum computation that could demonstrate significant advantage over classical algorithms.

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Dimensional Scaling and Finite Size Scaling for Quantum Phase Transitions and Critical Phenomena in atomic and molecular systems

Dimensional Scaling and Finite Size Scaling for Quantum Phase Transitions and Critical Phenomena in atomic and molecular systems

We have established an analogy between symmetry breaking of electronic structure configurations and quantum phase transitions at the large dimensional limit.

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Using Quantum Games to Teach Quantum Mechanics

Using Quantum Games to Teach Quantum Mechanics

The learning of quantum mechanics is contingent upon an understanding of the physical significance of the mathematics that one must perform. Concepts such as normalization, superposition, interference, probability amplitude, and entanglement can prove challenging for the beginning student. Several class activities that use a nonclassical version of tic-tac-toe are described to introduce several topics in an undergraduate quantum mechanics course. Quantum tic-tac-toe is a quantum analogue of classical tic-tac-toe and can be used to demonstrate the use of superposition in movement, qualitative (and later quantitative) displays of entanglement, and state collapse due to observation.

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Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations

Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations

In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree–Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. We have shown that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics.

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Quantum Computing Using Polar Molecules

Quantum Computing Using Polar Molecules

We investigate several aspects of realizing quantum computation using entangled polar molecules. We develop methods for realizing quantum computation in the gate model, the measurement-based model and the adiabatic model using polar molecules. Moreover, we explore the possibility of a novel quantum computing model built with coupled 2-level systems. The quantum coherent states formed by coupled 2-level systems have unique properties that have inspired numerous ideas in excitonic systems and spin systems.

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Quantum Machine Learning for Electronic Structure Calculations

Quantum Machine Learning for Electronic Structure Calculations

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations — alongside similarly impressive results using machine learning techniques for computation — hybridizing quantum computing with machine learning for the intent of perform electronic structure calculations is a natural progression. We have developed a hybrid quantum algorithm employing a quantum restricted Boltzmann machine to obtain accurate molecular potential energy surfaces. The Boltzmann machine trains parameters within an Ising-type model which exists in thermal equilibrium. By exploiting a quantum algorithm to optimize the underlying objective function, we obtained an efficient procedure for the calculation of the electronic ground state energy for a system.

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Book

Quantum Information and Computation for Chemistry (Book)

Edited by Prof. Kais, Chapter 1 (PDF) written by Prof. Kais.