Related papers: Orbital Optimization in the Active Space Decomposi…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca$_{2-x}$Sr$_x$RuO$_4$ and…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
We introduce the optimized dynamic mode decomposition algorithm for constructing an adaptive and computationally efficient reduced order model and forecasting tool for global atmospheric chemistry dynamics. By exploiting a low-dimensional…
This paper presents a novel, more efficient proper orthogonal decomposition (POD) based reduced-order model (ROM) for compressible flows. In this POD model the governing equations, i.e., the conservation of mass, momentum, and energy…
Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital optimization algorithm, co-iteration augmented Hessian (CIAH)…
Tensor robust principal component analysis (TRPCA) has received a substantial amount of attention in various fields. Most existing methods, normally relying on tensor nuclear norm minimization, need to pay an expensive computational cost…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
This thesis examines the empirical mode decomposition (EMD), a method for decomposing multicomponent signals, from a modern, both theoretical and practical, perspective. The motivation is to further formalize the concept and develop new…
We present a formulation of proper orthogonal decomposition (POD) producing a velocity-temperature basis optimized with respect to an $H^1$ dissipation norm. This decomposition is applied, along with a conventional POD optimized with…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
An efficient route to the displacement field around a rigid spherical inclusion in an infinitely extended homogeneous elastic medium is presented in a slightly alternative way when compared to some common textbook methods. Moreover, two…
Shape optimization is a challenging task in many engineering fields, since the numerical solutions of parametric system may be computationally expensive. This work presents a novel optimization procedure based on reduced order modeling,…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…