Related papers: Towards Compact Wavefunctions from Quantum-Selecte…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
The proposal for quantum computing with rare-earth-ion qubits in inorganic crystals makes use of the inhomogeneous broadening of optical transitions in the ions to associate individual qubits with ions responding to radiation in selected…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quantum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC (FCIQMC) that allows us to calculate quasi-degenerate and excited electronic states by sampling the effective Hamiltonian in the model space. We…
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…
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The…
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
Simulation of quantum systems promises to deliver physical and chemical predictions for the frontiers of technology. Unfortunately, the exact representation of these systems is plagued by the exponential growth of dimension with the number…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
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…
Subspace diagonalization techniques based on quantum sampling, such as quantum selected configuration interaction (QSCI) and sample-based quantum diagonalization (SQD), have recently emerged as promising quantum-centric approaches for…