Related papers: Quantum Solvers for Plane-Wave Hamiltonians: Abrid…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
One-way quantum computing achieves the full power of quantum computation by performing single particle measurements on some many-body entangled state, known as the resource state. As single particle measurements are relatively easy to…
Compact representations of fermionic Hamiltonians are necessary to perform calculations on quantum computers that lack error-correction. A fermionic system is typically defined within a subspace of fixed particle number and spin while…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Variational quantum algorithms are considered one of the most promising methods for obtaining near-term quantum advantages; however, most of these algorithms are only expressed in the conventional quantum circuit scheme. The roadblock to…
With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…
We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
The standard paradigm for state preparation on quantum computers for the simulation of physical systems in the near term has been widely explored with different algorithmic methods. One such approach is the optimization of parameterized…
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, which is generally necessary to obtain reliable results, is…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows one to measure all mutually commuting or…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We address the problem of simulating pair-interaction Hamiltonians in n node quantum networks where the subsystems have arbitrary, possibly different, dimensions. We show that any pair-interaction can be used to simulate any other by…