Related papers: Experimentally constrained wave function method
X-ray polarimetry has great scientific potential and new experiments, such as X-Calibur, PoGOLite, XIPE, and GEMS, will not only be orders of magnitude more sensitive than previous missions, but also provide the capability to measure…
The Hartree-Fock (HF) wave function, commonly used for approximating molecular ground states, becomes nonideal in open shell systems due to the inherent multi-configurational nature of the wave function, limiting accuracy in Quantum…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
In this work, a novel approach for the detection and localisation of nonlinear guided waves often associated with the presence of damage in structural components is proposed. The method is active and consists of a piezoelectric transducer…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Preparation of a non-classically correlated state is the first step of any quantum-enhanced interferometric protocol. An efficient method is the one-axis twisting, which entangles a collection of initially uncorrelated particles by means of…
Modern imaging techniques at the molecular scale rely on utilizing novel coherent light sources like X-ray free electron lasers for the ultimate goal of visualizing such objects as individual biomolecules rather than crystals. Here, unlike…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
Existing learning-based hyperspectral reconstruction methods show limitations in fully exploiting the information among the hyperspectral bands. As such, we propose to investigate the chromatic inter-dependencies in their respective…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…
By introducing concepts of beam shaping into quantum mechanics, we show how interference effects of the quantum wavefunction describing multiple electrons can exactly balance the repulsion among the electrons. With proper shaping of the…
We present the study of bound surface modes sustained at the termination of truncated bulk dielectric photonic crystals and isolated metasurfaces of dielectric meta-atoms. We discuss the origins of bound modes in the two systems and their…
Coherent X-ray beams with energies $\geq 50$ keV can potentially enable three-dimensional imaging of atomic lattice distortion fields within individual crystallites in bulk polycrystalline materials through Bragg coherent diffraction…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…