Related papers: TUNA: A streamlined quantum chemistry program for …
It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could…
In this paper, we demonstrate that atom probe tomography (APT) can be applied to small-molecule organic materials. We show that APT can provide an unprecedented combination of mass resolution of $\lt 1~\mathrm{Da}$, spatial resolution of…
Diatomic molecular codes [arXiv:1911.00099] are designed to encode quantum information in the orientation of a diatomic molecule, allowing error correction from small torques and changes in angular momentum. Here, we directly study noise…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
The use of kernel functions is a common technique to extract important features from data sets. A quantum computer can be used to estimate kernel entries as transition amplitudes of unitary circuits. Quantum kernels exist that, subject to…
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…
In a series of papers in the last ten years, various aspects of the mathematical foundations of the quantum theory of atoms in molecules have been considered by this author and his coworkers in some details. Although these considerations…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…
Preparing molecules at rest and in a highly pure quantum state is a long standing dream in chemistry and physics, so far achieved only for a select set of molecules in dedicated experimental setups. Here, a quantum-limited combination of…
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, released under Apache 2.0 license. It aims to support the…
Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately model molecular and crystalline systems…
Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the QED (quantum electrodynamics) sector…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
Understanding the interactions between atoms and light is at the heart of atomic physics. Being able to `experiment' with various system parameters, produce plots of the results and interpret these is very useful, especially for those new…
We present a quantum algorithm for the microcanonical thermal pure quantum (TPQ) method, which has an advantage in evaluating thermodynamic quantities at finite temperatures, by combining with some recently developed techniques derived from…
Quantum compilation is the process of decomposing high-level quantum algorithms or arbitrary unitary operations into quantum circuits composed of a specific set of quantum gates. Neutral atom quantum computing platform is a quantum…
We present a general scheme for performing a simulation of the dynamics of one quantum system using another. This scheme is used to experimentally simulate the dynamics of truncated quantum harmonic and anharmonic oscillators using nuclear…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Designing and optimizing ion optical systems is often a complex and difficult task, which requires the use of computational tools to iterate and converge towards the desired characteristics and performances of the system. Very often these…
This paper introduces QuanUML, an extension of the Unified Modeling Language (UML) tailored for quantum software systems. QuanUML integrates quantum-specific constructs, such as qubits and quantum gates, into the UML framework, enabling the…