Related papers: Real-space Hamiltonian method for low-dimensional …
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
We present an exact method to calculate the electronic states of one electron Hamiltonians with diagonal disorder. We show that the disorder averaged one particle Green's function can be calculated directly, using a deterministic complex…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
Traditional computational methods for studying quantum many-body systems are "forward methods," which take quantum models, i.e., Hamiltonians, as input and produce ground states as output. However, such forward methods often limit one's…
We present a quantum-classical hybrid random power method that approximates a ground state of a Hamiltonian. The quantum part of our method computes a fixed number of elements of a Hamiltonian-matrix polynomial via quantum polynomial…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
We analytically compute the spectrum of the Hessian of the Hamiltonian for a system of N particles interacting via a purely repulsive potential in one dimension. Our approach is valid in the low density regime, where we compute the exact…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
With our recently proposed effective Hamiltonian via Monte Carlo, we are able to compute low energy physics of quantum systems. The advantage is that we can obtain not only the spectrum of ground and excited states, but also wave functions.…
We propose an implementation of external homogeneous magnetic fields in k$\cdot$p Hamiltonians for holes in heterostructures, in which we made use of the minimal coupling prior to introduce the envelope function approximation. Illustrative…
Quantum state tomography is an essential tool for the characterization and verification of quantum states. However, as it cannot be directly applied to systems with more than a few qubits, efficient tomography of larger states on mid-sized…
We derive a nonsymmetrized 8-band effective-mass Hamiltonian for quantum-dot heterostructures (QDHs) in Burt's envelope-function representation. The 8x8 radial Hamiltonian and the boundary conditions for the Schroedinger equation are…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
Building on the established methods for superconducting circuit quantization, we present a new theoretical framework for approximate numerical simulation of Josephson quantum circuits. Simulations based on this framework provide access to a…
The band inversion transition in a cylindrical HgTe nanowire is inducible via varying the nanowire radius. Here we derive the low-energy effective Hamiltonian describing the band structure of the HgTe nanowire close to the fundamental band…
Many-body wavefunctions usually lie in high-dimensional Hilbert spaces. However, physically relevant states, i.e, the eigenstates of the Schr\"odinger equation are rare. For many-body systems involving only pairwise interactions, these…
We present exact explicit analytical results describing the exact ground state of four electrons in a two dimensional square Hubbard cluster containing 16 sites taken with periodic boundary conditions. The presented procedure, which works…