Related papers: Improving the accuracy of quantum computational ch…
The characterization of quantum correlations in many-body systems is instrumental to understanding the nature of emergent phenomena in quantum materials. The correlation entropy serves as a key metric for assessing the complexity of a…
Solving the electronic structure problem via unitary evolution of the electronic Hamiltonian is one of the promising applications of digital quantum computers. One of the practical strategies to implement the unitary evolution is via…
Generative modeling using samples drawn from the probability distribution constitutes a powerful approach for unsupervised machine learning. Quantum mechanical systems can produce probability distributions that exhibit quantum correlations…
We consider the role of quantum correlations in the efficient use of information by a predictive quantum system, generalizing a recently proposed classical measure of non-predictive information to the quantum regime. We show that, as a…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Nonequilibrium time evolution of large quantum systems is a strong candidate for quantum advantage. Variational quantum algorithms have been put forward for this task, but their quantum optimization routines suffer from trainability and…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
We introduce a quantum information theory-inspired method to improve the characterization of many-body Hamiltonians on near-term quantum devices. We design a new class of similarity transformations that, when applied as a preprocessing…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
Quantum annealing (QA) is a generic method for solving optimization problems using fictitious quantum fluctuation. The current device performing QA involves controlling the transverse field; it is classically simulatable by using the…
The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
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.…
Starting with the assumption that propagation of classical light determines the causal structure of spacetime and the assumption that the causal structure may be emergent from quantum correlations I show a method through which the causal…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied…