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Discrete translational symmetry plays a fundamental role in condensed matter physics and lattice gauge theories, enabling the analysis of systems that would otherwise be intractable. Despite this, many open problems remain. Quantum…
A realistic theory of the quantum paraelectric - ferroelectric transition is presented, involving parameters determined from band calculations and a renormalization group treatment of critical fluctuations. The effects of reduced…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
To date, all proposed quantum algorithms for simulating quantum field theory (QFT) simulate (continuous-time) Hamiltonian lattice QFT as a stepping stone. Two overlooked issues are how large we can take the timestep in these simulations…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
Lattice gauge theories, which originated from particle physics in the context of Quantum Chromodynamics (QCD), provide an important intellectual stimulus to further develop quantum information technologies. While one long-term goal is the…
Ultracold fermionic atoms in optical lattices offer pristine realizations of Hubbard models, which are fundamental to modern condensed matter physics. Despite significant advancements, the accessible temperatures in these optical lattice…
The various approximations used in the construction of a first-principles effective Hamiltonian for BaTiO3, and their effects on the calculated transition temperatures, are discussed. An effective Hamiltonian for BaTiO3 is constructed not…
Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…
Neutral-atom quantum simulators offer a promising approach to the exploration of strongly interacting many-body systems, with applications spanning condensed matter, statistical mechanics, and high-energy physics. Through a combination of…
Numerical simulations of quantum chromodynamics at nonzero temperature provide information from first principles about the physical properties of the quark gluon plasma. Because the lattice approximation can be refined indefinitely, results…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
The principle of microscopic reversibility lies at the core of fluctuation theorems, which have extended our understanding of the second law of thermodynamics to the statistical level. In the quantum regime, however, this elementary…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
Quantum dissipation arises when a large system can be split in a quantum system and an environment where the energy of the former flows to. Understanding the effect of dissipation on quantum many-body systems is of particular importance due…
The properties of strongly-coupled lattice gauge theories at finite density as well as in real time have largely eluded first-principles studies on the lattice. This is due to the failure of importance sampling for systems with a complex…
Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high energy to condensed matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state…