Related papers: Electronic Structure Calculations and the Ising Ha…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The commercial and industrial demand for the solution of hard combinatorial optimization problems push forward the development of efficient solvers. One of them is the Ising machine which can solve combinatorial problems mapped to Ising…
An overview of the mathematical structure of the three-dimensional (3D) Ising model is given, from the viewpoints of topologic, algebraic and geometric aspects. By analyzing the relations among transfer matrices of the 3D Ising model,…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
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…
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…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
We present the first quantum-hardware implementation of a Hamiltonian simulation algorithm that produces signed vector-field solutions to the time-domain Maxwells equations using a Schrodingerisation-based approach. The electromagnetic…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
The theory of spin models intersects with condensed matter physics, complex systems, graph theory, combinatorial optimization, computational complexity and neural networks. Many ensuing applications rely on the fact that complicated spin…
Exactly solvable Hamiltonians are useful in the study of quantum many-body systems using quantum computers. In the variational quantum eigensolver, a decomposition of the target Hamiltonian into exactly solvable fragments can be used for…
Efficient simulation of strongly correlated electrons has become a routine tool in molecular electronic structure theory due to recent advances in approximate configuration interaction (CI) techniques. Nonetheless, the quantitative and…
A quadrillion dimensional Hilbert space hosted by a quantum processor with over 50 physical qubits has been expected to be powerful enough to perform computational tasks ranging from simulations of many-body physics to complex financial…
We explore a case example of networks of classical electronic oscillators evolving towards the solution of complex optimization problems. We show that when driven into subharmonic response, a network of such nonlinear electrical resonators…
Efficiently characterising quantum systems, verifying operations of quantum devices and validating underpinning physical models, are central challenges for the development of quantum technologies and for our continued understanding of…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…