Related papers: Experimentally constrained wave function method
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
Classical methods for X-ray computed tomography are based on the assumption that the X-ray source intensity is known, but in practice, the intensity is measured and hence uncertain. Under normal operating conditions, when the exposure time…
We demonstrate that, if a truncated expansion of a wave function is small, then the standard excited states computational method, of optimizing one root of a secular equation, may lead to an incorrect wave function - despite the correct…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
The combination of Maxwell and X-ray Bloch equations forms an appropriate framework to describe ultrafast time-resolved X-ray experiments on attosecond time scale in crystalline solids. However, broadband experiments such as X-ray…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
In this work, we implement a new method for imaging ultracold atoms with subwavelength resolution capabilities and determine its regime of validity. It uses the laser driven interaction between excited states to engineer hyperfine ground…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
X-ray interferometry is an emerging imaging modality with a wide variety of potential clinical applications, including lung and breast imaging, as well as in non-destructive testing, such as additive manufacturing and porosimetry. A grating…
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…
Quantum correlation, such as entanglement and squeezing have shown to improve phase estimation in interferometric setups on one side, and non-interferometric imaging scheme of amplitude object on the other. In the last case, quantum…
We propose and analyze a setup to tailor the wave functions of the quantum states. Our setup is based on the quantum teleportation circuit, but instead of the usual two-mode squeezed state, two-mode non-Gaussian entangled state is used.…
Recent advances in propagation-based phase-contrast imaging, such as hierarchical imaging, have enabled the visualization of internal structures in large biological specimens and material samples. However, modulation-based techniques, which…
Photonic quantum technologies utilize various degrees of freedom (DOFs) of light, such as polarization, frequency, and spatial modes, to encode quantum information. In the effort of further improving channel capacity of quantum…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
A new approach for analyzing waveguide junctions containing conductive cylindrical objects is proposed. The algorithm is based on mode matching technique using local projection functions, which improves the numerical conditioning of the…
Van der Waals heterostructures, which explore the synergetic properties of two-dimensional (2D) materials when assembled into three-dimensional stacks, have already brought to life a number of exciting new phenomena and novel electronic…