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In quantum mechanical many-body systems, long-range and anisotropic interactions promote rich spatial structure and can lead to quantum frustration, giving rise to a wealth of complex, strongly correlated quantum phases. Long-range…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…
Dynamical decoupling can be used to preserve arbitrary quantum states despite undesired interactions with the environment, using control Hamiltonians affecting the system only. We present a system-independent analysis of dynamical…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
We present hybrid Gibbs sampling algorithms for the stabilizer code Hamiltonians of the rotated surface code and the toric code with only local quantum algorithms, using $\sim L/2$ quantum circuit depth to prepare the Gibbs state of the…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…
Quantum information encoded into superposition of coherent states is an illustrative representative of practical applications of macroscopic quantum coherence possessing. However, these states are very sensitive to energy loss, losing their…
Analog models of quantum information processing, such as adiabatic quantum computation and analog quantum simulation, require the ability to subject a system to precisely specified Hamiltonians. Unfortunately, the hardware used to implement…
Current quantum simulators suffer from multiple limitations such as short coherence time, noisy operations, faulty readout and restricted qubit connectivity in some platforms. Variational quantum algorithms are the most promising approach…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling…
The accurate determination of magnetic phase transitions in electronic systems is an important task of solid state theory. While numerically exact results are readily available for model systems such as the half-filled 3D Hubbard model, the…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Scattering experiments are at the heart of high-energy physics (HEP), breaking matter down to its fundamental constituents, probing its formation, and providing deep insight into the inner workings of nature. In the current huge drive to…
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…