Related papers: Exploiting locality in quantum computation for qua…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Quantum correlations in a physical system are usually studied with respect to a unique (fixed) decomposition of the system into subsystems, without fully exploiting the rich structure of the state-space. Here, we show several examples in…
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…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
The simulation of large-scale classical systems in exponentially small space on quantum computers has gained attention. The prior work demonstrated that a quantum algorithm offers an exponential speedup over any classical algorithm in…
In this paper we investigate the role of local information in the decoding of the repetition and surface error correction codes for the protection of quantum states. Our key result is an improvement in resource efficiency when local…
The architecture of circuital quantum computers requires computing layers devoted to compiling high-level quantum algorithms into lower-level circuits of quantum gates. The general problem of quantum compiling is to approximate any unitary…
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…
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
The Quantum Singular Value Transformation (QSVT) is a recent technique that gives a unified framework to describe most quantum algorithms discovered so far, and may lead to the development of novel quantum algorithms. In this paper we…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…
Depending on the way one measures, quantum nonlocality might manifest more visibly. Using basis transformations and interactions on a particle pair, Hardy logically argued that any local hidden variable theory leads to a paradox. Extended…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…