Related papers: Real-space Hamiltonian method for low-dimensional …
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
The structure of A=3 low-energy scattering states is described using the hyperspherical harmonics method with realistic Hamiltonian models, consisting of two- and three-nucleon interactions. Both coordinate and momentum space two-nucleon…
A method for the calculation of the electronic structure of pyramidal self-assembled InAs/GaAs quantum dots is presented. The method is based on exploiting the exact $\bar{C}_{4}$ symmetry of the 8-band $k\cdot p$ Hamiltonian with the…
In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Motivated by recent quantum gas microscope experiments for fermions in optical lattices, we present proof of principle calculations showing that it is possible to obtain the complete information about the quantum state on a small subsystem…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
We present a method for solving trapped few-body problems and apply it to three equal-mass particles in a one-dimensional harmonic trap, interacting via a contact potential. By expressing the relative Hamiltonian in Jacobi cylindrical…
We investigate the localization of low-energy single quasi-particle states in the 7/9-hybrid nanoribbon system in the presence of strong interactions and within a finite volume. We consider two scenarios, the first being the Hubbard model…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…
We prove the existence of extensive many-body Hamiltonians with few-body interactions and a many-body mobility edge: all eigenstates below a nonzero energy density are localized in an exponentially small fraction of "energetically allowed…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
We analyze the spectrum of the 3-site Bose-Hubbard model with periodic boundary conditions using a semiclassical method. The Bohr-Sommerfeld quantization is applied to an effective classical Hamiltonian which we derive using resonance…