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In this work we employ the $GW$ approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS$_2$. For the bulk system, we…
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…
A new method is proposed for determining the ground state wave function of a quantum many-body system on a quantum computer, without requiring an initial trial wave function that has good overlap with the true ground state. The technique of…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
Several kinds of models have already been proposed for explaining the photoemission process. The exact photoemission theory of semiconductor photocathode was not well established after decades of research. In this paper an integral equation…
A phase-field model that allows for quantitative simulations of low-speed eutectic and peritectic solidification under typical experimental conditions is developed. Its cornerstone is a smooth free-energy functional, designed so that the…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
Measurements of the birefringence of a single atom strongly coupled to a high-finesse optical resonator are reported, with nonlinear phase shifts observed for intracavity photon number much less than one. A proposal to utilize the measured…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
Phenomenological approaches to photon loss have long been the workhorse of cavity-QED, but prove inadequate in the presence of sufficiently broadband light-matter interactions. We present a rigorous and ab initio derivation of a quantum…
Nonlinear interactions between single quantum particles are at the heart of any quantum information system, including analog quantum simulation and fault-tolerant quantum computing. This remains a particularly difficult problem for photonic…
Photonic platforms represent a promising technology for the realization of several quantum communication protocols and for experiments of quantum simulation. Moreover, large-scale integrated interferometers have recently gained a relevant…
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…
Monolayer MoS$_2$ has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of MoS$_2$ are important considerations in the design of such…
A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
Accurate assessment of burn severity at injury onset remains a major clinical challenge due to the lack of objective methods for detecting subsurface tissue damage. This limitation is critical in battlefield and mass-casualty settings,…
We demonstrate an unexpectedly strong surface-plasmonic absorption at the interface of silver and high-index dielectrics based on electron and photon spectroscopy. The measured bandwidth and intensity of absorption deviate significantly…