Related papers: Quantum embedding for molecules using auxiliary pa…
Quantum annealing is a promising technique which leverages quantum mechanics to solve hard optimization problems. Considerable progress has been made in the development of a physical quantum annealer, motivating the study of methods to…
The minimum of the Gutzwiller energy functional depends on the number of parameters considered in the variational state. For a three-orbital Hubbard model we find that the frequently used diagonal Ansatz is very accurate in high-symmetry…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
The determination of the ground state of quantum many-body systems via digital quantum computers rests upon the initialization of a sufficiently educated guess. This requirement becomes more stringent the greater the system. Preparing…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…
In a molecule formed by two atoms, energy difference between bonding and antibonding orbitals should depend on distance of the two atoms. However, exploring molecular orbitals of two natural atoms with tunable distance has remained an…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
Greenberger-Horne-Zeilinger (GHZ) states, also known as two-component Schr\"{o}dinger cats, play vital roles in the foundation of quantum physics and, more attractively, in future quantum technologies such as fault-tolerant quantum…
We use the Gutzwiller Monte Carlo approach to simulate the dissipative XYZ-model in the vicinity of a dissipative phase transition. This approach captures classical spatial correlations together with the full on-site quantum behavior, while…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Collective orders and photo-induced phase transitions in quantum matter can evolve on timescales which are orders of magnitude slower than the femtosecond processes related to electronic motion in the solid. Quantum Boltzmann equations can…
We study the influence of short-range quantum correlations and classical spatial correlations on the phase diagram of the dissipative XYZ model by using a Gutzwiller Monte carlo method and a cluster Gutzwiller ansatz for the wave function.…
Traditionally, quantum entanglement has played a central role in foundational discussions of quantum mechanics. The measurement of correlations between entangled particles can exhibit results at odds with classical behavior. These…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…