Related papers: QM/MM methods for crystalline defects. Part 2: Con…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Over the ages, efforts have been made to use composite design to reinforce metals and alloys in order to increase their strength and modulus. On the other hand, nature herself improves the strength, ductility, stiffness and toughness of…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
This work studies the feasibility of applying quantum kernel methods to a real consumer classification task in the NISQ regime. We present a hybrid pipeline that combines a quantum-kernel Support Vector Machine (Q-SVM) with a quantum…
We investigate a hybrid numerical algorithm aimed at the large-scale cosmological N-body simulation for the on-going and the future high precious sky surveys. It makes use of a truncated Fast Multiple Method (FMM) for short-range gravity,…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
In this paper, we propose a new methodology to design quantum hybrid diffusion models, derived from classical U-Nets with ResNet and Attention layers. Specifically, we propose two possible different hybridization schemes combining quantum…
Quantum computing (QC) has gained popularity due to its unique capabilities that are quite different from that of classical computers in terms of speed and methods of operations. This paper proposes hybrid models and methods that…
This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method…
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
There are several important solid-state systems, such as defects in solids, superconducting circuits and molecular qubits, for attractive candidates of quantum computations. Molecular qubits, which benefit from the power of chemistry for…
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
The quasi-nonlocal quasicontinuum method (QNL) is a consistent hybrid coupling method for atomistic and continuum models. Embedded atom models are empirical many-body potentials that are widely used for FCC metals such as copper and…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
Quantum metrology offers an enhanced performance in experiments such as gravitational wave-detection, magnetometry or atomic clocks frequency calibration. The enhancement, however, requires a delicate tuning of relevant quantum features…
We introduce a hybrid method to couple continuous Galerkin finite element methods and high-order finite difference methods in a nonconforming multiblock fashion. The aim is to optimize computational efficiency when complex geometries are…
Systems of correlated quantum matter can be a steep challenge to any would-be method of solution. Matrix-product state (MPS)-based methods can describe 1D systems quasiexactly, but often struggle to retain sufficient bipartite entanglement…