Related papers: Multi-valley envelope function equations and effec…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
A novel integral representation for scattering phase shifts is obtained based on a modified version of Milne's phase-amplitude approach [W.E. Milne, Phys. Rev. $\mathbf{35}$, 863 (1930)]. We replace Milne's nonlinear differential equation…
Recent experiments support that the magic-angle graphene can be modeled by a periodic array of correlated quantum impurities, immersed in a Dirac sea. This work analytically tackles a spin-valley Anderson impurity, featuring a general…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
We propose a new acquisition geometry for electron density reconstruction in three dimensional X-ray Compton imaging using a monochromatic source. This leads us to a new three dimensional inverse problem where we aim to reconstruct a real…
An electron spin qubit in silicon quantum dots holds promise for quantum information processing due to the scalability and long coherence. An essential ingredient to recent progress is the employment of micromagnets. They generate a…
We combine Newton's variational method with ideas from eigenvector continuation to construct a fast & accurate emulator for two-body scattering observables. The emulator will facilitate the application of rigorous statistical methods for…
We present a full derivation of the interaction Hamiltonian for holes in silicon within the six-band envelope-function scheme, which appropriately describes the valence band close to the $\boldsymbol{\Gamma}$ point. The full structure of…
Phosphorene, a monolayer of black phosphorus, is a two-dimensional material that lacks a multivalley structure in the Brillouin zone and has negligible spin-orbit coupling. This makes it a promising candidate for investigating the orbital…
We present the screened multichannel Dyson equation for the simulation of both direct and inverse photoemission spectra from first principles. The screened multichannel Dyson equation improves upon the standard multichannel Dyson equation…
Rotationally invariant combinations of the Brillouin zone-center Bloch functions are used as basis function to express in cylindrical coordinates the valence-band and Kane envelope-function Hamiltonians for wurtzite and zinc-blende…
A valley degree of freedom (DOF) in transition metal dichalcogenides with broken inversion symmetry can be controlled through spin and orbital DOFs owing to their valley-contrasting characters. Another important aspect of the spin and…
Nanoporosity in silicon leads to completely new functionalities of this mainstream semiconductor. In recent years, it has been shown that filling the pores with aqueous electrolytes in addition opens a particularly wide field for modifying…
Electronic and nuclear spins of shallow donors in Silicon are attractive candidates for qubits in quantum computer proposals. Shallow donor exchange gates are frequently invoked to preform two-qubit operations in such proposals. We study…
Proposed silicon-based quantum-computer architectures have attracted attention because of their promise for scalability and their potential for synergetically utilizing the available resources associated with the existing Si technology…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density functional theory (QEDFT). Our…
This paper proposes a neural-network-assisted deformable matched filtering framework for carrier-less amplitude and phase (CAP) modulation operating under bandwidth-limited channel conditions. Instead of replacing the analytically derived…