Related papers: New Approaches for ab initio Calculations of Molec…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
This paper describes a quantum algorithm for efficiently decomposing finite Abelian groups. Such a decomposition is needed in order to apply the Abelian hidden subgroup algorithm. Such a decomposition (assuming the Generalized Riemann…
Accurate exchange-correlation (XC) potentials are essential for density functional theory, yet reliable approximations remain challenging for strongly correlated systems. In this work, we present a quantum algorithmic framework to determine…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
We developed a density matrix renormalization-group technique to study quantum Hall fractions of fast rotating bosons. In this paper we present a discussion of the method together with the results which we obtain in three distinct cases of…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
The article contains an overview of authors achievements in development of alternative quantum-chemical approaches oriented towards revival of the classical tradition of qualitative chemical thinking instead of obtaining numerical results.…
General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…
Quantum computing and modern tensor-based computing have a strong connection, which is especially demonstrated by simulating quantum computations with tensor networks. The other direction is less studied: quantum computing is not often…
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
The abundant demand for deep learning compute resources has created a renaissance in low precision hardware. Going forward, it will be essential for simulation software to run on this new generation of machines without sacrificing…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…