Related papers: The FHI-aims Code: All-electron, ab initio materia…
This paper recalls the principles of the finite-element methods (FEM) theory and declines its application in the EN-MME group, for the numerical modelling and study of particle accelerator equipment. Implicit and explicit methods are…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, and pioneer the fundamental…
Many-body open quantum systems (OQS) have a profound impact on various subdisciplines of physics, chemistry, and biology. Thus, the development of a computer program capable of accurately, efficiently, and versatilely simulating many-body…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
The capacity to predict and control bioprocesses is perhaps one of the most important objectives of biotechnology. Computational simulation is an established methodology for the design and optimization of bioprocesses, where the finite…
Verifying properties of object-oriented software requires a method for handling references in a simple and intuitive way, closely related to how O-O programmers reason about their programs. The method presented here, a Calculus of Object…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We consider several electronic circuits, which represent dynamical systems with hyperbolic chaotic attractors of Smale-Williams type, and demonstrate results of their simulation using the software package NI Multisim 10. The developed…
We study a hardware-efficient variational quantum algorithm ansatz tailored for the trapped-ion quantum simulator, HEA-TI. We leverage programmable single-qubit rotations and global spin-spin interactions among all ions, reducing the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Machine learning (ML) potentials typically target a single quantum chemical (QC) level while the ML models developed for multi-fidelity learning have not been shown to provide scalable solutions for foundational models. Here we introduce…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
The Fermi-Hubbard model (FHM) is a simple yet rich model of strongly interacting electrons with complex dynamics and a variety of emerging quantum phases. These properties make it a compelling target for digital quantum simulation.…
As semiconductor devices scale to new dimensions, the materials and designs become more dependent on atomic details. NEMO5 is a nanoelectronics modeling package designed for comprehending the critical multi-scale, multi-physics phenomena…