Related papers: Optimal damping algorithm for unrestricted Hartree…
This paper proposes an input convex neural network (ICNN)-Assisted optimal power flow (OPF) in distribution networks. Instead of relying purely on optimization or machine learning, the ICNN-Assisted OPF is a combination of optimization and…
Efficient optimization of quantum systems is a necessity for reaching fault tolerant thresholds. A standard tool for optimizing simulated quantum dynamics is the gradient-based \textsc{grape} algorithm, which has been successfully applied…
This paper presents a new implementation of deterministic multiobjective (MO) optimization called Multiobjective Fractal Decomposition Algorithm (Mo-FDA). The original algorithm was designed for mono-objective large scale continuous…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
We have examined the performance of the analytic Hartree-Fock-Slater (HFS) method for various alpha (Slater's exchange parameter) values and empiricaly determined the optimal alpha value by minimizing the mean absolute error (MAE) in…
This article concerns the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find that the TDHF approximation is accurate when there are sufficiently many particles and the…
Despite growing interest in synchronization dynamics over "higher-order" network models, optimization theory for such systems is limited. Here, we study a family of Kuramoto models inspired by algebraic topology in which oscillators are…
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We introduce a new approach to develop stochastic optimization algorithms for a class of stochastic composite and possibly nonconvex optimization problems. The main idea is to combine two stochastic estimators to create a new hybrid one. We…
Solving the non-convex optimal power flow (OPF) problem for large-scale power distribution systems is computationally expensive. An alternative is to solve the relaxed convex problem or linear approximated problem, but these methods lead to…
Chance-constrained optimization has emerged as a promising framework for managing uncertainties in power systems. This work advances its application to the DC Optimal Power Flow (DC-OPF) model, developing a novel approach to uncertainty…
We propose a novel framework for fast integral operations by uncovering hidden geometries in the row and column structures of the underlying operators. This is accomplished through the \texttt{Questionnaire} algorithm, an iterative…
Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree--Fock level or with hybrid density functional theory can be excessively time consuming.…
This paper presents a scalable method for improving the solutions of AC Optimal Power Flow (AC OPF) with respect to deviations in predicted power injections from wind and other uncertain generation resources. The focus of the paper is on…
This paper is concerned with non-uniform fully-mixed FEMs for dynamic coupled Stokes-Darcy model with the well-known Beavers-Joseph-Saffman (BJS) interface condition. In particular, a decoupled algorithm with the lowest-order mixed…
We propose an efficient distributed out-of-memory implementation of the Non-negative Matrix Factorization (NMF) algorithm for heterogeneous high-performance-computing (HPC) systems. The proposed implementation is based on prior work on…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
In order to coordinate the economy and voltage quality of a meshed AC/VSC-MTDC system, a new corrective security-constrained multi-objective optimal power flow (SC-MOPF) method is presented in this paper. A parallel SC-MOPF model with N-1…