相关论文: Developing the MTO Formalism

Motivated by recent results of $N$th order muffin-tin orbital (NMTO) implementation of the density functional theory (DFT), we re-examine low-temperature ground-state properties of the anti-ferromagnetic insulating phase of vanadium…

Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…

We present a rigorous derivation of a real space Full-Potential Multiple-Scattering-Theory (FP-MST), valid both for continuum and bound states, that is free from the drawbacks that up to now have impaired its development, in particular the…

The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…

The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first report on applying the MC-QTAIM analysis on polyatomic…

We present a Full Potential Multiple Scattering (FP-MS) scheme for the interpretation of several X-ray spectroscopies that is a straightforward generalization of the more conventional Muffin-Tin (MT) version. Like this latter, it preserves…

The opportunistic beamforming in the downlink of multiple-input single-output (MISO) systems forms $N$ transmit beams, usually, no more than the number of transmit antennas $N_t$. However, the degrees of freedom in this downlink is as large…

Fluid-flow devices with low dissipation, but high contact area, are of importance in many applications. A well-known strategy to design such devices is multi-scale topology optimization (MTO), where optimal microstructures are designed…

Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

We propose a tensor-network (TN) approach for solving classical optimization problems that is inspired by spectral filtering and sampling on quantum states. We first shift and scale an Ising Hamiltonian of the cost function so that all…

This paper firstly presents an implementation of multi-material topology optimization (MTO) for in-plane bi-directional functionally graded (IBFG) non-uniform thickness Reissner-Mindlin plates. The mathematical formulation of the MTO is…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism,…

The linear transform-based tensor nuclear norm (TNN) methods have recently obtained promising results for tensor completion. The main idea of this type of methods is exploiting the low-rank structure of frontal slices of the targeted tensor…

Multiresolution topology optimization (MTO) methods involve decoupling of the design and analysis discretizations, such that a high-resolution design can be obtained at relatively low analysis costs. Recent studies have shown that the MTO…

LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we…

Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…

To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…

The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…