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The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
In a recent article (Canc\`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating…
Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
The electrical control of single spin qubits based on semiconductor quantum dots is of great interest for scalable quantum computing since electric fields provide an alternative mechanism for qubit control compared with magnetic fields and…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling multi-dimensional quantum devices, particularly silicon multi-quantum dots (QDs) developed for quantum bits (qubits). This finite-element simulator has…
The possibility to use perturbation theory to systematically improve calculations on circular quantum dots is investigated. A few different starting points, including Hartree-Fock, are tested and the importance of correla- tion is…
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant…
Single nuclear spins in the solid state have long been envisaged as a platform for quantum computing, due to their long coherence times and excellent controllability. Measurements can be performed via localised electrons, for example those…
Electron spins in silicon quantum dots are excellent qubits because they have long coherence times, high gate fidelities, and are compatible with advanced semiconductor manufacturing techniques. The valley degree of freedom, which results…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
Recent advances in nanotechnology have enabled researchers to manipulate small collections of quantum mechanical objects with unprecedented accuracy. In semiconductor quantum dot qubits, this manipulation requires controlling the dot…
Achieving control over the electron spin in quantum dots (artificial atoms) or real atoms promises access to new technologies in conventional and in quantum information processing. Here we review our proposal for quantum computing with…
A detailed analysis of the electro-optical response of single as well as coupled semiconductor quantum dots is presented. This is based on a realistic ---i.e., fully tridimensional--- description of Coulomb-correlated few-electron states,…
Spin qubits hosted in silicon (Si) quantum dots (QD) are attractive due to their exceptionally long coherence times and compatibility with the silicon transistor platform. To achieve electrical control of spins for qubit scalability, recent…