Related papers: TUNA: A streamlined quantum chemistry program for …
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a…
Quantum transport has far-reaching applications in modern electronics as it enables the control of currents in nanoscale systems such as quantum dots. In this paper we introduce tinie: a state-of-the-art quantum transport simulation…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
Numerical simulation of plasma discharges is often performed by models developed in-house and coupling externally and separately written codes. The MOOSE (Multiphysics Object Oriented Simulation Environment) framework provides tools for…
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein,…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Quantum annealing is a computational paradigm in which optimisation problems are mapped onto the energy landscape of an interacting quantum system and explored through its dynamical evolution. By continuously transforming a simple initial…
This study introduces the concept of finite element network analysis (FENA) which is a physics-informed, machine-learning-based, computational framework for the simulation of complex physical systems. The framework leverages the extreme…
Quantum control is a ubiquitous research field that has enabled physicists to delve into the dynamics and features of quantum systems, delivering powerful applications for various atomic, optical, mechanical, and solid-state systems. In…
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Recent advances in quantum computers and simulators are steadily leading us towards full-scale quantum computing devices. Due to the fact that debugging is necessary to create any computing device, quantum tomography (QT) is a critical…
Quantum computing is a highly abstract scientific discipline, which, however, is expected to have great practical relevance in future information technology. This forces educators to seek new methods to teach quantum computing for students…
The DUNE/LBNF program aims to address key questions in neutrino physics and astroparticle physics. Realizing DUNE's potential to reconstruct low-energy particles in the 10-100 MeV energy range will bring significant benefits for all DUNE's…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
The purpose of this paper is to explore the applications of quantum computing to energy systems optimization problems and discuss some of the challenges faced by quantum computers with techniques to overcome them. The basic concepts…
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is highly modular, extendable, and efficient. This is achieved by…
We present a quantum annealing-based solution method for topology optimization (TO). In particular, we consider TO in a more general setting, i.e., applied to structures of continuum domains where designs are represented as distributed…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
Quantum measurement is universal for quantum computation. This universality allows alternative schemes to the traditional three-step organisation of quantum computation: initial state preparation, unitary transformation, measurement. In…