相关论文: A simple approach to hopping matrix elements betwe…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
We present a detailed analysis of several time-dependent DFT (TD-DFT) methods, including conventional hybrid functionals and two types of non-empirically tuned range-separated functionals, for predicting a diverse set of electronic…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…
We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO$_2$, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained \emph{ab initio}, based on an analogy…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
In this work we analyze a particular setup with ultracold atoms trapped in state-dependent lattices. We show that any asymmetry in the contact interaction translates into one of two classes of correlated hopping. After deriving the…
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
A hybrid quantum system consisting of spatially separated two-level atoms is studied. Two atoms do not interact directly, but they are coupled via an intermediate system which is consisting of a superconducting flux qubit interacting with a…
In spite of the widespread use of optical tweezers as a quantitative tool to measure small forces, there exists no unambiguous and simple experimental method for either validating its theoretically predicted form or empirically…
In this paper, we construct hybrid T-Trefftz polygonal finite elements. The displacement field within the polygon is repre- sented by the homogeneous solution to the governing differential equation, also called as the T-complete set. On the…
The electronic wavefunctions of an atom or molecule are affected by its interactions with its environment. These interactions dictate electronic and optical processes at interfaces, and is especially relevant in the case of thin film…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…
Matrix elements of observables in eigenstates of generic Hamiltonians are described by the Srednicki ansatz within the eigenstate thermalization hypothesis (ETH). We study a quantum chaotic spin-fermion model in a one-dimensional lattice,…
We derive an effective cluster model to address the transport properties of mutually interacting small polarons. We propose a decoupling scheme where the hopping dynamics of any given particle is determined by separating out explicitly the…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…