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In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
This paper presents a quantum algorithm for the solution of prototypical second-order linear elliptic partial differential equations discretized by $d$-linear finite elements on Cartesian grids of a bounded $d$-dimensional domain. An…
We apply numerical optimization and linear algebra algorithms for classical computers to the problem of automatically synthesizing algorithms for quantum computers. Using our framework, we apply several common techniques from these…
We propose a new concept upon the renormalization group (RG) procedure for an interacting many-electron correlated system in the framework of natural orbitals, and formulate an algorithm for this RG approach. To demonstrate its…
The detection and estimation of quantum entanglement are the essential issues in the theory of quantum entanglement. We construct matrices based on the realignment of density matrices and the vectorization of the reduced density matrices,…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
Quantum entanglement is the core resource in quantum information processing and quantum computing. It is an significant challenge to effectively characterize the entanglement of quantum states. Recently, elegant separability criterion is…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Scalable characterization of quantum processors is crucial for mitigating noise and imperfections. While randomized measurement protocols enable efficient access to local observables, inferring a globally consistent description of…
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
A book chapter where a new matrix function of the HMO Hamiltonian is proposed to deal with the Quantum Interference phenomenon in conjugated organic molecules.
The characterization of quantum correlations is crucial to the development of new quantum technologies and to understand how dramatically quantum theory departs from classical physics. Here we systematically study single- and multiparticle…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
With the recent advances in the development of devices capable of performing quantum computations, a growing interest in finding near-term applications has emerged in many areas of science. In the era of non-fault tolerant quantum devices,…
The renormalization group is a tool that allows one to obtain a reduced description of systems with many degrees of freedom while preserving the relevant features. In the case of quantum systems, in particular, one-dimensional systems…