Related papers: pCI: a parallel configuration interaction software…
The quantum harmonic oscillator is the fundamental building block to compute thermal properties of virtually any dielectric crystal at low temperatures in terms of phonons, extended further to cases with anharmonic couplings, or even…
We introduce QDsim, a python package tailored for the rapid generation of charge stability diagrams in large-scale quantum dot devices, extending beyond traditional double or triple dots. QDsim is founded on the constant interaction model…
The prediction of protein interactions (CPIs) is crucial for the in-silico screening step in drug discovery. Recently, many end-to-end representation learning methods using deep neural networks have achieved significantly better performance…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
$\mathcal{H}\Phi$ [$aitch$-$phi$] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we present the newly added functions and the implemented…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
Integrated photonics computing has emerged as a promising approach to overcome the limitations of electronic processors in the post-Moore era, capitalizing on the superiority of photonic systems. However, present integrated photonics…
Parameterised quantum circuits (PQCs) hold great promise for demonstrating quantum advantages in practical applications of quantum computation. Examples of successful applications include the variational quantum eigensolver, the quantum…
A new class of parallel algorithms is introduced that can achieve a complexity of O(n^3/2) with respect to the interprocessor communication, in the exact computation of systems with pairwise mutual interactions of all elements. Hitherto,…
Principal component analysis (PCA) is a statistical technique commonly used in multivariate data analysis. However, PCA can be difficult to interpret and explain since the principal components (PCs) are linear combinations of the original…
We introduce a symplectic no-core configuration interaction (SpNCCI) framework for ab initio nuclear structure calculations, in a correlated many-body basis which encodes an approximate Sp(3,R) symmetry of the nucleus. Such a scheme…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…
In this article we present a parallel algorithm for simulation of the heat conduction process inside the so-called pulse cryogenic cell. This simulation is important for designing the device for portion injection of working gases into…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
With the growing complexity and capability of contemporary robotic systems, the necessity of sophisticated computing solutions to efficiently handle tasks such as real-time processing, sensor integration, decision-making, and control…
We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block…
We develop a parallel algorithm that calculates the exact partition function of a lattice polymer, by enumerating the number of conformations for each energy level. An efficient parallelization of the calculation is achieved by classifying…
Parametric model checking (PMC) computes algebraic formulae that express key non-functional properties of a system (reliability, performance, etc.) as rational functions of the system and environment parameters. In software engineering, PMC…
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…