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The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
The primary consideration in developing new material platforms for quantum applications is to optimize coherence. Despite its importance, decoherence processes remains challenging to experimentally interrogate and quantify. In this…
Determining the energy gap in a quantum many-body system is critical to understanding its behavior and is important in quantum chemistry and condensed matter physics. The challenge of determining the energy gap requires identifying both the…
We suggest and study designed defects in an otherwise periodic potential modulation of a two-dimensional electron gas as an alternative approach to electron spin based quantum information processing in the solid-state using conventional…
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…
Kondo lattice systems, in which localized magnetic moments coherently hybridize with itinerant electrons, exhibit a rich landscape of emergent quantum phenomena. Within this framework, the hybridization strength itself has been…
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…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
An overarching goal in the flourishing field of quantum simulation for high-energy physics is the first-principles study of the microscopic dynamics of scattering processes on a quantum computer. Currently, this is hampered by small system…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However,…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
We present \texttt{lcg\_plus}, an open-source Python library for the simulation of continuous-variable quantum circuits with both generaldyne and photon-number-resolving detector capabilities. Our framework merges the linear combination of…
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
This article considers the computational (acoustic) wave propagation in strongly heterogeneous structures beyond the assumption of periodicity. A high contrast between the constituents of microstructured multiphase materials can lead to…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
Quantum computers are a leading platform for the simulation of many-body physics. This task has been recently facilitated by the possibility to program directly the time-dependent pulses sent to the computer. Here, we use this feature to…
One of the methods proposed in the last years for studying non-perturbative gauge theory physics is quantum simulation, where lattice gauge theories are mapped onto quantum devices which can be built in the laboratory, or quantum computers.…