相关论文: Valley Splittings in Si/SiGe Heterostructures from…

The authors investigate the magnetic field dependence of the energy splitting between low-lying valley states for electrons in a Si/SiGe quantum well tilted with respect to the crystallographic axis. The presence of atomic steps at the…

Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…

Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…

We apply the first-principles density functional theory + dynamical mean field theory framework to evaluate the crystal field splitting on rare earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

We analyze the valley composition of one electron bound to a shallow donor close to a Si/barrier interface as a function of an applied electric field. A full six-valley effective mass model Hamiltonian is adopted. For low fields, the…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…

We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…

We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…

Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…

Nuclear structure models built from phenomenological mean fields, the effective nucleon-nucleon interactions (or Lagrangians), and the realistic bare nucleon-nucleon interactions are reviewed. The success of covariant density functional…

The results of systematic calculations of isospin-symmetry-breaking corrections to superallowed beta-decays based on the self-consistent isospin- and angular-momentum-projected nuclear density functional theory (DFT) are reviewed with an…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…

We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…

We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field. Within the lowest Landau level (LLL) approximation, analytical…