Related papers: Quantum Simulations of Chemistry in First Quantiza…
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…
Quantum computing is being extensively used in quantum chemistry, especially in simulating simple molecules and evaluating properties like the ground state energy, dipole moment, etc. The transformation of a molecular Hamiltonian from the…
Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital…
A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we consider the application of quantum computers to scientific computing and…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
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…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…
We present two techniques that can greatly reduce the number of gates required to realize an energy measurement, with application to ground state preparation in quantum simulations. The first technique realizes that to prepare the ground…
The current state of quantum computing is commonly described as the Noisy Intermediate-Scale Quantum era. Available computers contain a few dozens of qubits and can perform a few dozens of operations before the inevitable noise erases all…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
We compare the basic resource requirements for first and second quantized bosonic mappings in a system consisting of $N$ particles in $M$ modes. In addition to the standard binary first quantized mapping, we investigate the unary first…