Related papers: Direct Minimization for Ensemble Electronic Struct…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this…
In this paper, we propose a novel ensembling technique for deep neural networks, which is able to drastically reduce the required memory compared to alternative approaches. In particular, we propose to extract multiple sub-networks from a…
Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…
We study a class of entangling gates for trapped atomic ions and demonstrate the use of numeric optimization techniques to create a wide range of fast, error-robust gate constructions. Our approach introduces a framework for numeric…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
This paper proposes a novel approach that combines variational integration with the bonded discrete element method (BDEM) to achieve faster and more accurate fracture simulations. The approach leverages the efficiency of implicit…
The limitations of centralized optimization methods in managing power distribution systems operations motivate distributed control and optimization algorithms. However, the existing distributed optimization algorithms are inefficient in…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…
We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
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…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
The design of grid-connected distributed energy systems (DES) has been investigated extensively as an optimisation problem in the past, but most studies do not include nonlinear constraints associated with unbalanced alternating current…
The increasing penetration of distributed energy resources (DERs) brings opportunities and challenges to the operation of distribution systems. To ensure network integrity, dynamic operating envelopes (DOEs) are issued by utilities to DERs…
In this article we develop a duality principle and concerning computational method for a structural optimization problem in elasticity. We consider the problem of finding the optimal topology for an elastic solid which minimizes its…
A new anchor-based optimization method of defining the energy density functionals (EDFs) is proposed. In this approach, the optimization of the parameters of EDF is carried out for the selected set of spherical anchor nuclei the physical…