Related papers: TUNA: A streamlined quantum chemistry program for …
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
We present a theory for modeling the structure of information and a language (Quanta) expressing the theory. Unlike Shannon's information theory, which focuses on the amount of information in an information system, we focus on the structure…
Quantum tomography is a method to experimentally extract all that is observable about a quantum mechanical system. We introduce quantum tomography to collider physics with the illustration of the angular distribution of lepton pairs. The…
Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We…
Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…
A one-dimensional atom -- an atomic system coupled to a single optical mode -- is central for many applications in optical quantum technologies. Here we introduce an effective one-dimensional atom consisting of two interacting quantum…
QmeQ is an open-source Python package for numerical modeling of transport through quantum dot devices with strong electron-electron interactions using various approximate master equation approaches. The package provides a framework for…
It is in the nature of astrophysics that many of the processes and objects one tries to understand are physically inaccessible. Thus, it is important that those aspects that can be studied in the laboratory be rather well understood. One…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…
Qubit readout is a critical operation in quantum computing systems, which maps the analog response of qubits into discrete classical states. Deep neural networks (DNNs) have recently emerged as a promising solution to improve readout…
Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…
Quantum machine learning -- and specifically Variational Quantum Algorithms (VQAs) -- offers a powerful, flexible paradigm for programming near-term quantum computers, with applications in chemistry, metrology, materials science, data…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
Motivated by a revision of the classical equations of electromagnetism that allow for the inclusion of solitary waves in the solution space, the material collected in these notes examines the consequences of adopting the modified model in…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
Atomic electron tomography (AET) determines the three-dimensional (3D) coordinates and chemical identities of individual atoms from a series of scanning transmission electron microscopy images taken at different tilt angles. However, under…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structure of atoms in molecules is derived from the topological…