Related papers: An Efficient DFT Solver for Nanoscale Simulations …
Context. Solar dipole captures important information about the large-scale solar magnetic field. The evolution of the solar magnetic field including the solar dipole can be simulated with a surface flux transport (SFT) model, but these…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
This paper presents a hybrid Sequential Convex Programming (SCP) framework for solving the unbalanced three-phase AC Optimal Power Flow (OPF) problem. The method combines a fixed McCormick outer approximation of bilinear voltage-current…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
We propose an efficient algorithm for solving orthogonal canonical correlation analysis (OCCA) in the form of trace-fractional structure and orthogonal linear projections. Even though orthogonality has been widely used and proved to be a…
Diffusion models (DMs) have achieved state-of-the-art generative performance but suffer from high sampling latency due to their sequential denoising nature. Existing solver-based acceleration methods often face significant image quality…
Fast surface integral equation (SIE) solvers seem to be ideal approaches for simulating 3-D nanophotonic devices, as these devices generate fields both in an interior channel and in the infinite exterior domain. However, many devices of…
We present the first mathematical analysis of stochastic density functional theory (DFT) in the context of the Hartree approximation. We motivate our analysis via the notion of nearly-optimal or $\tilde{O}(n)$ scaling with respect to the…
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kinetic energy density functionals (KEDFs), orbital-free DFT…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
In this paper, we present a new SDC scheme for solving semi-explicit DAEs with the ability to be parallelized in which only the differential equations are numerically integrated is presented. In Shu et al. (2007) it was shown that SDC for…
In this work, a novel quantum Fourier ordinary differential equation (ODE) solver is proposed to solve both linear and nonlinear partial differential equations (PDEs). Traditional quantum ODE solvers transform a PDE into an ODE system via…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…
Pansharpening, a pivotal task in remote sensing for fusing high-resolution panchromatic and multispectral imagery, has garnered significant research interest. Recent advancements employing diffusion models based on stochastic differential…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…