Related papers: Computational Complexity in Electronic Structure
There is good evidence that quantum computers are more powerful than classical computers, and that various simple modifications of quantum theory yield computational power that is dramatically greater still. However, these modifications…
Quantum information processing is the emerging field that defines and realizes computing devices that make use of quantum mechanical principles, like the superposition principle, entanglement, and interference. In this review we study the…
Mathematical models of quantum computers such as a multidimensional quantum Turing machine and quantum circuits are described and its relations with lattice spin models are discussed. One of the main open problems one has to solve if one…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
The quantum circuit model is the most widely used model of quantum computation. It provides both a framework for formulating quantum algorithms and an architecture for the physical construction of quantum computers. However, several other…
Quantum computers take advantage of interfering quantum alternatives in order to handle problems that might be too time consuming with algorithms based on classical logic. Developing quantum computers requires new ways of thinking beyond…
This paper explores the problem of quantum measurement complexity. In computability theory, the complexity of a problem is determined by how long it takes an effective algorithm to solve it. This complexity may be compared to the difficulty…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…
We start by an introduction to the basic concepts of computability theory and the introduction of the concept of Turing machine and computation universality. Then se turn to the exploration of trade-offs between different measures of…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
This paper is a survey dedicated to the analogy between the notions of {\it complexity} in theoretical computer science and {\it energy} in physics. This analogy is not metaphorical: I describe three precise mathematical contexts, suggested…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
The possible effect of environment on the efficiency of a quantum algorithm is considered explicitely. It is illustrated through the example of Shor's prime factorization algorithm that this effect may be disastrous. The influence of…
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.…