Related papers: Quantum Algorithms to Determine Spin-Resolved Exch…
We study a system of electrons on a one-dimensional lattice, interacting through the long range Coulomb forces, by means of a variational technique which is the strong coupling analog of the Gutzwiller approach. The problem is thus the…
This manuscript explores a variational quantum formulation for nonlinear elasticity problems arising from hyperelastic material models, targeting near term noisy intermediate scale quantum (NISQ) devices. The approach leverages the…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We introduce a variational method for the approximation of ground states of strongly interacting spin systems in arbitrary geometries and spatial dimensions. The approach is based on weighted graph states and superpositions thereof. These…
Quantum variational algorithms are one of the most promising applications of near-term quantum computers; however, recent studies have demonstrated that unless the variational quantum circuits are configured in a problem-specific manner,…
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a site energy defect. To this end, we simulate the time…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
The energy extraction from quantum sources is a key task to develop new quantum devices such as quantum batteries (QB). In this context, one of the main figures of merit is the ergotropy, which measures the maximal amount of energy (as…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic…
Multipartite entanglement detection is crucial for the develop of quantum information science and quantum computation, communication, simulation and metrology tasks. In contrast to experiments, where several handreds of qubits have been…
Hybrid variational quantum algorithms are promising for solving practical problems, such as combinatorial optimization, quantum chemistry simulation, quantum machine learning, and quantum error correction on noisy quantum computers.…
We propose the simulation of quantum-optical systems in the ultrastrong-coupling regime using a variational quantum algorithm. More precisely, we introduce a short-depth variational form to prepare the groundstate of the multimode Dicke…
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…
In the presence of spin-orbit coupling, quantum models for semiconductor materials are generally not exactly solvable. As a result, understanding of the strong spin-orbit coupling effects in these systems remains poor. Here we develop an…