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An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
Future communication and computation technologies that exploit quantum information require robust and well-isolated qubits. Electron spins in III-V semiconductor quantum dots, while promising candidates, see their dynamics limited by…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We show how lattice Quantum Monte Carlo can be applied to the electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path-integral formalism and use methods developed within the…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Interacting spin systems in solids underpin a wide range of quantum technologies, from quantum sensors and single-photon sources to spin-defect-based quantum registers and processors. We develop a quantum-computer-aided framework for…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
The spectral properties of electrons confined in a wire-like quasi-one-dimensional (1D) elongated quantum dot (EQD) coupler between silicon qubits, are investigated with a newly developed valley-augmented unrestricted Hartree-Fock (va-UHF)…
Electrons and holes confined in quantum dots define an excellent building block for quantum emergence, simulation, and computation. In order for quantum electronics to become practical, large numbers of quantum dots will be required,…
Ge/Si structures with vertically stacked quantum dots are simulated to implement the basic elements of a quantum computer for operation with electron spin states. Elastic-strain fields are simulated using the conjugate gradient method and…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
Self-organized semiconductor quantum dots represent almost ideal two-level systems, which have strong potential to applications in photonic quantum technologies. For instance, they can act as emitters in close-to-ideal quantum light…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
This paper introduces SiQAD, a computer-aided design tool enabling the rapid design and simulation of atomic silicon dangling bond quantum dot patterns capable of computational logic. Several simulation tools are included, each able to…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Electrons confined in silicon quantum dots exhibit orbital, spin, and valley degrees of freedom. The valley degree of freedom originates from the bulk bandstructure of silicon, which has six degenerate electronic minima. The degeneracy can…
The spin states of electrons confined in semiconductor quantum dots form a promising platform for quantum computation. Recent studies of silicon CMOS qubits have shown coherent manipulation of electron spin states with extremely high…