Related papers: Configuration Interaction with Antisymmetrized Gem…
We investigate properties of the Generator Coordinate Method (GCM) on a collective basis of Antisymmetrized Quasi-Cluster (AQC) states to describe the cluster-shell competition in $^{20}$Ne and $^{24}$Mg due to the spin-orbit interaction.…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration…
Single reference coupled-cluster (CC) methods for electronic excitation are based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in terms of excited CC states, also referred to as correlated excited (CE) states, and an…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Tensor decompositions are a fundamental tool in scientific computing and data analysis. In many applications -- such as simulation data on irregular grids, surrogate modeling for parameterized PDEs, or spectroscopic measurements -- the data…
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…
Moving grids are of interest in the numerical solution of hydrodynamical problems and in numerical relativity. We show that conventional integration methods for the simple wave equation in one and more than one dimension exhibit a number of…
Understanding extreme non-locality in many-body quantum systems can help resolve questions in thermostatistics and laser physics. The existence of symmetry selection rules for Hamiltonians with non-decaying terms on infinite-size lattices…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
This paper presents design methods for highly efficient optimisation of geometrically shaped constellations to maximise data throughput in optical communications. It describes methods to analytically calculate the information-theoretical…
In this paper, we propose a novel distributed alternating direction method of multipliers (ADMM) algorithm with synergetic communication and computation, called SCCD-ADMM, to reduce the total communication and computation cost of the…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
To accelerate distributed training, many gradient compression methods have been proposed to alleviate the communication bottleneck in synchronous stochastic gradient descent (S-SGD), but their efficacy in real-world applications still…
The system of spinless fermions on a hexagonal lattice is studied . We have considered tight-binding model with the hopping integrals between the nearest-neighbor and next-nearest-neighbor lattice sites, that depend on the direction of the…
The U.S. power grid is undergoing a major paradigm shift with the increased development of renewable generators, electric vehicles, and data centers. In response to this growing need, the U.S. has ramped up the construction of…
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants.…
In this paper, we propose an efficient and spectrally accurate numerical method for computing the dynamics of rotating Bose-Einstein condensates (BEC) in two dimensions (2D) and 3D based on the Gross-Pitaevskii equation (GPE) with an…
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…