Related papers: An Efficient DFT Solver for Nanoscale Simulations …
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
We introduce a new numerical algorithm based on semidefinite programming to efficiently compute bounds on operator dimensions, central charges, and OPE coefficients in 4D conformal and N=1 superconformal field theories. Using our algorithm,…
The accurate calculation of electronic potential energy surfaces for ground and excited states is crucial for understanding photochemical processes, particularly near conical intersections. While classical methods are limited by scaling and…
This paper proposes an efficient potential and viscous flow decomposition method for wave-structure interaction simulation with single-phase potential flow wave models and two-phase Computational Fluid Dynamics (CFD) solvers. The potential…
This article is the last of four that completely characterize a solution space $\mathcal{S}_N$ for a homogeneous system of $2N+3$ linear partial differential equations (PDEs) in $2N$ variables that arises in conformal field theory (CFT) and…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and optics design of nanostructured components. As has been shown in previous benchmarks some of the presently used…
The $N$-point discrete Fourier transform (DFT) is a cornerstone for several signal processing applications. Many of these applications operate in real-time, making the computational complexity of the DFT a critical performance indicator to…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…
The simplicity and the efficiency of a quasi-analytical method for solving nonlinear ordinary differential equations (ODE), is illustrated on the study of anharmonic oscillators (AO) with a potential $V(x) =\beta x^{2}+x^{2m}$ ($m>0$). The…
Neural operators (NOs) provide a new paradigm for efficiently solving partial differential equations (PDEs), but their training depends on costly high-fidelity data from numerical solvers, limiting applications in complex systems. We…
Exact simulations of quantum circuits (QCs) are currently limited to $\sim$50 qubits because the memory and computational cost required to store the QC wave function scale exponentially with qubit number. Therefore, developing efficient…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
The central importance of large scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
In this paper, an improved numerical solver to evaluate the time-dependent radiative transfer equation (RTE) for underwater optical wireless communications (UOWC) is investigated. The RTE evaluates the optical path-loss of light wave in an…
The ever-expanding scale of integrated circuits has brought about a significant rise in the design risks associated with radiation-resistant integrated circuit chips. Traditional single-particle experimental methods, with their iterative…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…