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Quantum interference is shown to deliver a means of regulating the diffraction pattern of a thermal atomic beam interacting with two standing wave electric fields. Parameters have been identified to enhance the diffraction probability of…
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…
Fermi's Golden Rule (FGR) is one of the most impactful formulas in quantum mechanics, providing a link between easy-to-measure observables - such as transition rates - and fundamental microscopic properties - such as density of states or…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
The extraordinary success in laser cooling, trapping, and coherent manipulation of atoms has energized the efforts in extending this exquisite control to molecules. Not only are molecules ubiquitous in nature, but the control of their…
Simulating molecular systems on quantum processors has the potential to surpass classical methods in computational resource efficiency. The limited qubit connectivity, small processor size, and short coherence times of near-term quantum…
The inaugural edition of the MIT Quantum Index Report (QIR). Quantum technologies are evolving from theoretical concepts into tangible technologies with commercial promise. Their rapid progress is capturing global attention and suggests we…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…
QTRAJ is a computer code that simulates the propagation of quarkonium in the quark-gluon plasma (QGP) based on the quantum-trajectory algorithm. This algorithm solves a master equation in which the quarkonium is treated as an open quantum…
The uncertainty principle sets limit on our ability to predict the values of two incompatible observables measured on a quantum particle simultaneously. This principle can be stated in various forms. In quantum information theory, it is…
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
Quasiparticle interference (QPI) in spectroscopic imaging scanning tunneling microscopy provides a powerful method to detect orbital band structures and orbital ordering patterns in transition metal oxides. We use the $T$-matrix formalism…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
We study numerically the influence of non-resonant effects on the dynamics of a single $\pi$-pulse quantum CONTROL-NOT (CN) gate in a macroscopic ensemble of fo ur-spin molecules at room temperature. The four nuclear spins in each molecule…
In molecular communications, the direct detection of signaling molecules may be challenging due to a lack of suitable sensors and interference in the environment. Motivated by research in molecular biology, we investigate an indirect…
Unimolecular gas phase chemical reactions could be activated by both infrared (IR) radiation and inter-molecular collision in the interstellar environment. Understanding the interplay and competition between the radiation and collision…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
Quantum theory implies, and empirical evidence confirms, that while particles $\textit{can}$ exhibit wave-like behavior in interferometric experiments, this behavior is so limited as $\textit{not}$ to allow for third- and higher-order…