Related papers: The FHI-aims Code: All-electron, ab initio materia…
The hierarchical equations of motion (HEOM) approach can describe the reduced dynamics of a system simultaneously coupled to multiple bosonic and fermionic environments. The complexity of exactly describing the system-environment…
The ATF2 project aims at demonstrating the strong vertical electron beam focusing capability, down to the few tens of nanometers level, of a down scale prototype of the final focus system of the next generation of e+e- machines. ATF2 offers…
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the…
For efficient hardware-accelerated simulations of quantum circuits, we can define hardware-specific quantum-circuit transformations. We use a functional programming approach to create a quantum-circuit analysis and transformation method…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Free Electron Lasers (FELs) are a solution for providing intense, coherent and bright radiation in the hard X-ray regime. Due to the low wall-plug efficiency of FEL facilities, it is crucial and additionally very useful to develop complete…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Cornami Mx2 accelerates of Fully Homomorphic Encryption (FHE) applications, enabled by breakthrough work [1], which are otherwise compute limited. Our processor architecture is based on the systolic array of cores with in-memory compute…
The study of an optical beam interacting with material structures is a fundamental of nanophotonics. Computational electromagnetic solvers facilitate the rapid calculation of the scattering from material structures with arbitrary geometry…
Nanoscale fabrication and characterisation techniques critically underpin a vast range of fields, including materials science, nanoelectronics and nanobiotechnology. Focused ion beam (FIB) techniques are particularly appealing due to their…
We introduce a general purpose algorithm for rapidly computing certain types of oscillatory integrals which frequently arise in problems connected to wave propagation and general hyperbolic equations. The problem is to evaluate numerically…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
Experiments in Atomic, Molecular, and Optical (AMO) physics require precise and accurate control of digital, analog, and radio frequency (RF) signals. We present a control hardware based on a field programmable gate array (FPGA) core which…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Modern experiments with fundamental quantum systems - like ultracold atoms, trapped ions, single photons - are managed by a control system formed by a number of input/output electronic channels governed by a computer. In hybrid quantum…
In this white paper, we describe characteristics of tools for classical simulations of quantum computational devices appropriate for High Energy Physics applications.
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Nanoscale electronic devices are of great interest for all kinds of applications like switching, energy conversion and sensing. The objective of this chapter, however, is not to discuss specific devices or applications. Rather it is to…