Related papers: Orbital Optimization in the Active Space Decomposi…
We extend earlier international efforts to optimise hexahedral-based spectral element methods on GPUs and vectorised CPUs to mixed element meshes additionally involving prismatic, pyramidic, and tetrahedral shapes using tensorial…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
We present a method for combining proper orthogonal decomposition (POD) bases optimized with respect to different norms into a single complete basis. We produce a basis combining decompositions optimized with respect to turbulent kinetic…
This dissertation explores block decomposable methods for large-scale optimization problems. It focuses on alternating direction method of multipliers (ADMM) schemes and block coordinate descent (BCD) methods. Specifically, it introduces a…
We present the results of the application of a parameter space reduction methodology based on active subspaces (AS) to the hull hydrodynamic design problem. Several parametric deformations of an initial hull shape are considered to assess…
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…
This paper proposes a distributed on-orbit spacecraft assembly algorithm, where future spacecraft can assemble modules with different functions on orbit to form a spacecraft structure with specific functions. This form of spacecraft…
The so-called block-term decomposition (BTD) tensor model has been recently receiving increasing attention due to its enhanced ability of representing systems and signals that are composed of \emph{blocks} of rank higher than one, a…
The orbital angular momentum (OAM) spatial degree of freedom of light has been widely explored in many applications, including telecommunications, quantum information and light-based micro-manipulation. The ability to separate and…
A systematic study is performed by the {\it ab-initio} density functional theory of the anisotropy of the orbital moments $<l_z>$ and the magnetic dipole term $<T_z>$ in bulk ${\rm CrO_2}$. Two different band-structure techniques are used…
This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We numerically examine mixtures of circularly moving and passive disks as a function of density and active orbit radius. For low or intermediate densities and/or small orbit radii, the system can organize into a reversible partially phase…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
Calculating by analytical theory the deformation of finite-sized elastic bodies in response to internally applied forces is a challenge. Here, we derive explicit analytical expressions for the amplitudes of modes of surface deformation of a…
Spatial processes with nonstationary and anisotropic covariance structure are often used when modelling, analysing and predicting complex environmental phenomena. Such processes may often be expressed as ones that have stationary and…
The Hadamard decomposition is a powerful technique for data analysis and matrix compression, which decomposes a given matrix into the element-wise product of two or more low-rank matrices. In this paper, we develop an efficient algorithm to…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…