Related papers: New Born-Oppenheimer molecular dynamics based on t…
Heisenberg's matrix formulation of quantum mechanics can be generalized to relativistic systems by evolving in light-front time tau = t+z/c. The spectrum and wavefunctions of bound states, such as hadrons in quantum chromodynamics, can be…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…
Subspace diagonalisation methods have appeared recently as promising means to access the ground state and some excited states of molecular Hamiltonians by classically diagonalising small matrices, whose elements can be efficiently obtained…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
Using Bayesian experimental design techniques, we have shown that for a single two-level quantum mechanical system under strong (projective) measurement, the dynamical parameters of a model Hamiltonian can be estimated with exponentially…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
In a recent paper, Hassoul et al.[1], the authors proposed an analysis of the quantum dynamics for general time-dependent three coupled oscillators through an approach based on their decouplement using the unitary transformation method.…
Complete characterization of states and processes that occur within quantum devices is crucial for understanding and testing their potential to outperform classical technologies for communications and computing. However, solving this task…
There are well developed theoretical tools to analyse how quantum dynamics can solve computational problems by varying Hamiltonian parameters slowly, near the adiabatic limit. On the other hand, there are relatively few tools to understand…
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
Quantum computers can efficiently solve problems which are widely believed to lie beyond the reach of classical computers. In the near-term, hybrid quantum-classical algorithms, which efficiently embed quantum hardware in classical…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
A new method for generating analytical expression of quantum Hamiltonian from non-linear differential equation with stationary energy level has been formulated.Further calculation of energy levels have been carried out analytically using…
Recently, the entanglement dynamics of two harmonic oscillators initially prepared in a separable-coherent state was demonstrated to offer a pathway for prime number identification. This article presents a generalized approach and outlines…
One of the key challenges in quantum machine learning is finding relevant machine learning tasks with a provable quantum advantage. A natural candidate for this is learning unknown Hamiltonian dynamics. Here, we tackle the supervised…