Related papers: Electronic Structure Calculatins and the Ising Mac…
Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…
The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here we present a process for obtaining the…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We study the role of Hamiltonian complexity in the performance of quantum annealers. We consider two general classes of annealing Hamiltonians: stoquastic ones, which can be simulated efficiently using the quantum Monte Carlo algorithm, and…
The growing challenges of scaling digital computing motivate new approaches, especially through the dynamical evolution of physical systems that mimic neural networks and combinatorial optimization problems. While light is a hyper efficient…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We present numerically exact solutions to the full-dimensional Schrodinger Equation for the few-electron gas (few-EG) model of electronic structure theory. Our core methodology uses a Sum-of-Products (SOP) representation of singular…
Quantum simulation is known to be capable of simulating certain dynamical systems in continuous time -- Schrodinger's equations being the most direct and well-known -- more efficiently than classical simulation. Any linear dynamical system…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Background: The Po, Pb, Hg, and Pt region is known for the presence of coexisting structures that correspond to different particle-hole configurations in the Shell Model language or equivalently to nuclear shapes with different deformation.…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Photonic Ising Machines constitute an emergent new paradigm of computation, geared towards tackling combinatorial optimization problems that can be reduced to the problem of finding the ground state of an Ising model. Spatial Photonic Ising…
Conceptual process design is a crucial aspect of chemical engineering that involves process synthesis. Mixed-integer nonlinear programming is a powerful framework for modeling such design problems by combining discrete and continuous…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
In Part I we constructed the Quantum Mechanics of a charged unitary entity and prescribed the form in which such a particle interacts with other charged particles and matter in general. In this second part we extend the description to the…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Quantum computers are promising for simulations of chemical and physical systems, but the limited capabilities of today's quantum processors permit only small, and often approximate, simulations. Here we present a method, classical…