Related papers: iOI: an Iterative Orbital Interaction Approach for…
The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
When the order of an integrator is a complex number, the integrator is called a complex fractional order integrator (CFOI). The impulse response invariant discretization (IRID) method is proposed to approximately discretize the CFOI. The…
We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``Divide \& Conquer''}-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
Variational quantum algorithms involve training parameterized quantum circuits using a classical co-processor. An important variational algorithm, designed for combinatorial optimization, is the quantum approximate optimization algorithm.…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
The quantum approximate optimization algorithm (QAOA) is one of the canonical algorithms designed to find approximate solutions to combinatorial optimization problems in current noisy intermediate-scale quantum (NISQ) devices. It is an…
Integrated optics (IO) is an optical technology that allows to reproduce optical circuits on a planar substrate. Since 1996, we have investigated the potentiality of IO in the framework of astronomical single mode interferometry. We review…
An algorithm for robust initial orbit determination (IOD) under perturbed orbital dynamics is presented. By leveraging map inversion techniques defined in the algebra of Taylor polynomials, this tool returns a highly accurate solution to…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
Optimal Identification (OI) is a recently developed procedure for extracting optimal information about quantum Hamiltonians from experimental data using shaped control fields to drive the system in such a manner that dynamical measurements…
Recently, there has been much interest in the efficient preparation of complex quantum states using low-depth quantum circuits, such as Quantum Approximate Optimization Algorithm (QAOA). While it has been numerically shown that such…
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations…
The capability of the quantum approximate optimization algorithm (QAOA) in solving the combinatorial optimization problems has been intensively studied in recent years due to its application in the quantum-classical hybrid regime. Despite…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
Optimizing Reconfigurable Intelligent Surfaces (RIS) is a high-dimensional combinatorial challenge. Current quantum algorithms often simplify this problem by ignoring physical constraints like mutual coupling, which significantly degrades…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…