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An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…

The integration of coherent emitters into low-loss photonic circuits is a key technology for quantum networking. In this context, nanophotonic silicon devices implanted with erbium are a promising hardware platform that combines advanced…

Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…

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…

We construct a Hamiltonian whose dynamics simulate the dynamics of every other Hamiltonian up to exponentially long times in the system size. The Hamiltonian is time-independent, local, one-dimensional, and translation invariant. As a…

Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…

A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…

With the fast development of quantum technology, the sizes of both digital and analog quantum systems increase drastically. In order to have better control and understanding of the quantum hardware, an important task is to characterize the…

We study the equilibrium glassy behavior of a multimode random laser model with nonlinear four-body quenched disordered interactions and a global smoothed-cubic constraint on mode intensities. This constraint, which provides a more…

The dynamics of classical and quantum systems which are driven by a high frequency ($\omega$) field is investigated. For classical systems the motion is separated into a slow part and a fast part. The motion for the slow part is computed…

We study necessary conditions for the efficient simulation of both bipartite and multipartite Hamiltonians, which are independent of the eigenvalues and based on the algebraic-geometric invariants introduced in [1-2]. Our results indicate…

An ever-increasing demand for high-performance silicon sensors requires complex sensor designs that are challenging to simulate and model. The combination of electrostatic finite element simulations with a transient Monte Carlo approach…

Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale…

The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…

Hamiltonian structure is pursued and uncovered in collisional and collisionless gyrokinetic theory. A new Hamiltonian formulation of collisionless electromagnetic theory is presented that is ideally suited to implementation on modern…

We present a scalable framework for accurately modeling many-body interactions in surface-code quantum processor units (QPUs). Combining a concise diagrammatic formalism with high-precision numerical methods, our approach efficiently…

Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…

In a vast class of systems, which includes members as diverse as sedimenting particles and bird flocks, interactions do not stem from a potential, and are in general nonreciprocal. Thus, it is not possible to define a conventional energy…

Axion-like particles and similar new pseudoscalar as well as vector bosons coupled to nucleons and electrons are predicted to lead to spin-dependent forces in atoms and ions. We argue that hyperfine structure measurements in hydrogen- and…

Silicene consists of a monolayer of silicon atoms in a buckled honeycomb structure. It was recently discovered that the symmetry of such a system allows for interesting Rashba spin-orbit effects. A perpendicular electric field is able to…