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Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We study the coherence in time and space of electromagnetic fields propagated through complex media. Whether for localization, imaging or telecommunication, the development of dedicated numerical techniques is generally based on the…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
While analytic calculations may give access to complex-valued electromagnetic field data which allow trivial access to envelope and phase information, the majority of numeric codes uses a real-valued represantation. This typically increases…
The paper describes the multiple rotating frame technique for designing modulated rf-fields, that perform broadband heteronuclear decoupling in solution NMR spectroscopy. The decoupling is understood by performing a sequence of coordinate…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
In this work, we develop a new systematic and self-consistent approach to homogenize arbitrary non-magnetic periodic metamaterials. The proposed method does not rely on the solution of an eigenvalue problem and can fully characterize the…
Decoherence is a major obstacle to any practical implementation of quantum information processing. One of the leading strategies to reduce decoherence is dynamical decoupling --- the use of an external field to average out the effect of the…
Entanglement is paramount in quantum information processing. Many quantum systems suffer from spatial decoherence in distances over a wavelength and cannot be sustained over short time periods due to dissipation. However, long range…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and design of nanostructured optical components. A vectorial finite element method (FEM) is a good choice for an…
Based on a coordinate transformation approach, Pendry {\it et al.} have reported electromagnetically anisotropic and inhomogeneous shells that, in theory, completely shield an interior structure of arbitrary size from electromagnetic fields…
The van der Waals heterostructures are a fertile frontier for discovering emergent phenomena in condensed matter systems. They are constructed by stacking elements of a large library of two-dimensional materials, which couple together…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
In recent decades, scientists have developed the means to engineer synthetic periodic arrays with feature sizes below the wavelength of light. When such features are appropriately structured, electromagnetic radiation can be manipulated in…
Within the paradigm of metamaterials and metasurfaces, electromagnetic properties of composite materials can be engineered by shaping or modulating their constituents, so-called meta-atoms. Synthesis and analysis of complex-shape meta-atoms…
The fields of cavity quantum electrodynamics and magnetism have recently merged into \textit{`cavity spintronics'}, investigating a quasiparticle that emerges from the strong coupling between standing electromagnetic waves confined in a…
Electromagnetic (EM) composites have stimulated tremendous fundamental and practical interests owing to their flexible electromagnetic properties and extensive potential engineering applications. Hence, it is necessary to systematically…