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Fluorescent spin qubits are central building blocks of quantum technologies. Placing these qubits at surfaces maximizes coupling to nearby spins and fields, enabling nanoscale sensing and facilitating integration with photonic and…
The ordered structure of binary alloy nanoparticles determines their magnetic and catalytic characteristics. In the alloys after annealing, one of the components preferentially segregates on the surface to reduce surface energy. This…
The generation of nanoscale square and stripe patterns is of major technological importance since they are compatible with industry-standard electronic circuitry. Recently, a blend of diblock copolymer interacting via hydrogen-bonding was…
We review our recent efforts in building atom-scale quantum-dot cellular automata circuits on a silicon surface. Our building block consists of silicon dangling bond on a H-Si(001) surface, which has been shown to act as a quantum dot.…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein,…
Ultracold atoms in optical lattices are a powerful tool for quantum simulation, precise measurement, and quantum computation. A fundamental problem in applying this quantum system is how to manipulate the higher bands or orbitals in Bloch…
We investigate the fate of a one-dimensional lattice superfluid formed by hard-core bosons, aka `atoms' (alternatively, a free spinless Fermi sea) subjected to nearest-neighbor attractive Hubbard-like interactions only in subgroups of two…
In a molecule formed by two atoms, energy difference between bonding and antibonding orbitals should depend on distance of the two atoms. However, exploring molecular orbitals of two natural atoms with tunable distance has remained an…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We propose a scalable quantum-computing architecture based on cold atoms confined to sites of a tight optical lattice. The lattice is placed in a non-uniform magnetic field and the resulting Zeeman sublevels define qubit states. Microwave…
We present here a theory and a computational tool, Silicon-{\sc Qnano}, to describe atomic scale quantum dots in Silicon. The methodology is applied to model dangling bond quantum dots (DBQDs) created on a passivated H:Si-(100)-(2$\times$1)…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
In recent decades, scientists have developed the means to engineer synthetic periodic arrays with feature sizes below the wavelength of light. When such features are appropriately structured, electromagnetic radiation can be manipulated in…
Using the local density approximation and its combination with dynamical mean-field theory, we show that electronic correlations induce a single-sheet, cuprate-like Fermi surface for hole-doped 1/1 LaNiO3 /LaAlO3 heterostructures, even…
Quantum devices based on optically addressable spin qubits in diamond are promising platforms for quantum technologies such as quantum sensing and communication. Nano- and microstructuring of the diamond crystal is essential to enhance…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…