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In this study, we propose a quantum-classical hybrid scheme for performing orbital-free density functional theory (OFDFT) using probabilistic imaginary-time evolution (PITE), designed for the era of fault-tolerant quantum computers (FTQC),…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on…
We study global optimization (GOP) in the framework of non-linear inverse problems with a unique solution. These problems are in general ill-posed. Evaluation of the objective function is often expensive, as it implies the solution of a…
The Fredholm-Hammerstein integral equations (FHIEs) with weakly singular kernels exhibit multi-point singularity at the endpoints or boundaries. The dense discretized matrices result in high computational complexity when employing numerical…
Molecular dynamics simulations yield large amounts of trajectory data. For their durable storage and accessibility an efficient compression algorithm is paramount. State of the art domain-specific algorithms combine quantization, Huffman…
High current storage rings, such as the Z-pole operating mode of the FCC-ee, require accelerating cavities that are optimized with respect to both the fundamental mode and the higher order modes. Furthermore, the cavity shape needs to be…
Robust parameter estimation is a crucial task in several 3D computer vision pipelines such as Structure from Motion (SfM). State-of-the-art algorithms for robust estimation, however, still suffer from difficulties in converging to…
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in…
The high energy consumption of massive multi-input multi-out (MIMO) system has become a prominent problem in the millimeter wave(mm-Wave) communication scenario. The hybrid precoding technology greatly reduces the number of radio…
The conventional digital beamforming technique needs one radio frequency (RF) chain per antenna element. High power consumption, significantly high cost of RF chain components per antenna and complex signal processing task at base band…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
In this paper two formulations for the robust optimization of the size of the permanent magnet in a synchronous machine are discussed. The optimization is constrained by a partial differential equation to describe the electromagnetic…
Metal-organic frameworks (MOFs) are an attractive substrate for catalytic reactions due to the high area density of reaction sites and the ability to tailor an array of material attributes. This study focuses on a thermally stable…
This work surveys an r-adaptive moving mesh finite element method for the numerical solution of premixed laminar flame problems. Since the model of chemically reacting flow involves many different modes with diverse length scales, the…
In this paper, first we propose a novel hybrid renewable energy-based solution for frost prevention in horticulture applications involving active heaters. Then, we develop a multi-objective robust optimization-based formulation to optimize…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We present a general method for accelerating by more than an order of magnitude the convolution of pixelated functions on the sphere with a radially-symmetric kernel. Our method splits the kernel into a compact real-space component and a…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…