Related papers: New Born-Oppenheimer molecular dynamics based on t…
While it seems possible that quantum computers may allow for algorithms offering a computational speed-up over classical algorithms for some problems, the issue is poorly understood. We explore this computational speed-up by investigating…
We introduce a new diagonalization method called quasi-sparse eigenvector diagonalization which finds the most important basis vectors of the low energy eigenstates of a quantum Hamiltonian. It can operate using any basis, either orthogonal…
Hamiltonian encoding is a methodology for revealing the mechanism behind the dynamics governing controlled quantum systems. In this paper, following Mitra and Rabitz [Phys. Rev. A 67, 033407 (2003)], we define mechanism via pathways of…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and quantum informational…
We introduce a Hamiltonian-based quantum feature extraction method that generates complex features via the dynamics of $k$-local many-body spins Hamiltonians, enhancing machine learning performance. Classical feature vectors are embedded…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
Quantum computing employs controllable interactions to perform sequences of logical gates and entire algorithms on quantum registers. This paradigm has been widely explored, e.g., for simulating dynamics of manybody systems by decomposing…
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schr\"odinger equation with a low-rank double factorization (DF) approach for the…
Nonlinear programming (NLP) plays a critical role in domains such as power energy systems, chemical engineering, communication networks, and financial engineering. However, solving large-scale, nonconvex NLP problems remains a significant…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
New method of quantization is presented. It is based on classical Newton-Lagrange equations of motion (representing the fundamental physical law of mechanics) rather than on their traditional Lagrangian and/or Hamiltonian precursors. It is…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to…
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
Quantum annealing is a computational paradigm in which optimisation problems are mapped onto the energy landscape of an interacting quantum system and explored through its dynamical evolution. By continuously transforming a simple initial…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
The dominantly orbital state method allows a semiclassical description of quantum systems. At the origin, it was developed for two-body relativistic systems. Here, the method is extended to treat two-body Hamiltonians and systems with three…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…