Related papers: Chemical accuracy from small, system-adapted basis…
Practical applications of quantum computing depend on fault-tolerant devices with error correction. Today, the most promising approach is a class of error-correcting codes called surface codes. We study the problem of compiling quantum…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
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…
The main source of reduced nitrogen for living things comes from nitrogenase, which converts N2 to NH3 at the FeMo-cofactor (FeMo-co). Because of its role in supporting life, the uncertainty surrounding the catalytic cycle, and its…
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…
Several ultra-compact accurate wave functions in the form of generalized Hylleraas-Kinoshita functions and Guevara-Harris-Turbiner functions, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC), or,…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb and long-range Ewald operators) are employed in quantum chemical calculations. We derive a…
In this paper we discuss an efficient technique that can implement any given Boolean function as a quantum circuit. The method converts a truth table of a Boolean function to the corresponding quantum circuit using a minimal number of…
The purpose of this work is to present a method based on the factorizations used in one dimensional quantum mechanics in order to find the symmetries of quantum and classical superintegrable systems in higher dimensions. We apply this…
The calculation of dynamic response functions is expected to be an early application benefiting from rapidly developing quantum hardware resources. The ability to calculate real-time quantities of strongly-correlated quantum systems is one…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…