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The correct evaluation of gradients is at the cornerstone of the smoothed particle hydrodynamics (SPH) technique. Using an integral approach to estimate gradients has proven to enhance accuracy substantially. Such approach retains the…
Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. We compute self-consistent…
We present numerical calculations of the energetic separation between different spin states (singlet, triplet and quintet) for a simplified model of a deoxy-myoglobin protein using the variational quantum eigensolver (VQE) algorithm. The…
Quantum computers are an ideal platform to study the ground state properties of strongly correlated systems due to the limitation of classical computing techniques particularly for systems exhibiting quantum phase transitions. While the…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
While ground-state preparation is expected to be a primary application of quantum computers, it is also an essential subroutine for many fault-tolerant algorithms. In early fault-tolerant regimes, logical measurements remain costly,…
We numerically investigate quantum circuit elementary-gate level instantiations of the standard Quantum Phase Estimation (QPE) algorithm for the task of computing the ground-state energy of a quantum magnet; the disordered fully-connected…
Integral equations for thermodynamic quantities are derived in the framework of the non-crossing approximation (NCA). Entropy and specific heat of 4f contribution are calculated without numerical differentiations of thermodynamic potential.…
Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it…
This thesis investigates sampling-based quantum algorithms for electronic ground state energy estimation, focusing on Quantum-Selected Configuration Interaction (QSCI) and Sample-Based Quantum Diagonalization (SQD) as near-term alternatives…
The Variational Quantum Eigensolver (VQE) is a promising hybrid algorithm, utilizing both quantum and classical computers to obtain the ground state energy of molecules. In this context, this study applies VQE to investigate the ground…
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of…
Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods. To address this, we present VQE-PDFT,aquantum-classical…
We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster (UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near-term noisy quantum hardware. Contrary to variational quantum…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
In this paper, we propose an expansion of the Expected Maximum Improvement over Confident Regions (EMICoRe) Variational Quantum Eigensolver (VQE) -- a technique advanced by Nicoli et al., which utilizes both quantum and classical components…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for preparing ground states in the current era of noisy devices. The classical component of the algorithm requires a large number of measurements on…
The challenge of building a scalable quantum processor requires consolidation of the conflicting requirements of achieving coherent control and preservation of quantum coherence in a large scale quantum system. Moreover, the system should…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…