Related papers: Quantum Solvers for Plane-Wave Hamiltonians: Abrid…
Recent developments of experimental techniques in the field of ultra-cold gases open a path to study the crossover from 'few' to 'many' on the quantum level. In this case, accurate description of inter-particle correlations is very…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
We present a quantum algorithmic framework for simulating linear, anti-Hermitian (lossless) wave equations in heterogeneous, anisotropic, and time-independent media. This framework encompasses a broad class of wave equations, including the…
Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms…
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large…
In this thesis, I go through the well-known solutions to the one and two-particle systems trapped in a quantum harmonic oscillator and then continue to the three, four and many-body quantum systems. This is done by developing new analytical…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here we present a general technique which can…
We conducted quantum simulations of strongly correlated systems using the quantum flow (QFlow) approach, which enables sampling large sub-spaces of the Hilbert space through coupled eigenvalue problems in reduced dimensionality active…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…
Optimizing Reconfigurable Intelligent Surfaces (RIS) is a high-dimensional combinatorial challenge. Current quantum algorithms often simplify this problem by ignoring physical constraints like mutual coupling, which significantly degrades…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…
Simulation of quantum systems is expected to be one of the most important applications of quantum computing, with much of the theoretical work so far having focused on fermionic and spin-$\frac{1}{2}$ systems. Here, we instead consider…