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… carry orbital angular momentum, or light-tailored chemical reactions in optical cavities just to name but a few.

Aiming to combine density functional theory (DFT) and wave-function theory, we study a mapping from the many-body interacting system to an effectively interacting Kohn-Sham system …

Emergent quantum phases driven by electronic interactions can manifest in materials with narrowly dispersing, i.e. "flat", energy bands. Recently, flat bands have been realized in a variety …

We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or …

In conventional quantum optimal control theory, the parameters that determine an external field are optimised to maximise some predefined function of the trajectory, or of the final state …

We derive the full linear-response theory for nonrelativistic quantum electrodynamics in the long wavelength limit and provide a practical framework to solve the resulting equations by using …

We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter–photon one-body reduced density matrices. The theory …

Employing the quantum Liouville equation with phenomenological dissipation, we investigate the transport properties of massless and massive Dirac fermion systems that mimics graphene and topological insulators, respectively. The …

Transition metals, with their densely confined and strongly coupled valence electrons, are key constituents of many materials with unconventional properties1, such as high-temperature superconductors, Mott insulators and …

We propose a solution to the problem of Bloch electrons in a homogeneous magnetic field by including the quantum fluctuations of the photon field. A generalized quantum electrodynamical …

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets …

Two-dimensional materials, obtained by van der Waals stacking of layers, are fascinating objects of contemporary condensed matter research, exhibiting a variety of new physics. Inspired by the …

We describe vacuum fluctuations and photon-field correlations in interacting quantum mechanical light-matter systems by generalizing the application of mixed quantum classical dynamics techniques. We employ the …

We employ a quantum Liouville equation with relaxation to model the recently observed anomalous Hall effect in graphene irradiated by an ultrafast pulse of circularly polarized light. In …

Chiral superconductors are a class of unconventional superconductors that host topologically protected chiral Majorana fermions at interfaces and domain walls, quasiparticles that could serve as a platform for …

Chiral superconductors are a class of unconventional superconductors that host topologically protected chiral Majorana fermions at interfaces and domain walls quasiparticles that could serve as a platform for …

We propose a robust and efficient way of controlling the optical spectra of two-dimensional materials and van der Waals heterostructures by quantum cavity embedding. The cavity light …

First-principles simulations were used to investigate water (H2O) decomposition induced by a femtosecond laser with high flux ∼1×1020photons/(seccm2). One goal of our research is to …

Attosecond metrology sensitive to sub-optical-cycle electronic and structural dynamics is opening up new avenues for ultrafast spectroscopy of condensed matter. Using intense lightwaves to precisely control …

We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard–Holstein model, which is paradigmatic for the interplay of electron–electron and electron–phonon …

We present an ab initio algorithm for quantum dynamics simulations that reformulates the traditional “curse of dimensionality” that plagues all state-of-the-art techniques for solving the …

It was established by Thouless, Kohmoto, Nightingale, and den Nijs in 1982 that the topology of the solid-state wavefunctions leads to quantization of transverse electrical conductivity of …

We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting …

We have recently proposed a nonequilibrium Green’s function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so-called …

We theoretically investigate the role of intraband transitions in laser-induced carrier generation for different photon energy regimes: (i) strongly off resonant, (ii) multiphoton resonant, and (iii) resonant …

We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn–Sham (keKS) scheme on a lattice and show that, by including more observables explicitly …

The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and …

Ultrafast science offers the prospect of an all-optical design and femtosecond switching of magnetic and topological properties in quantum materials. Floquet topological states were suggested to emerge …

We introduce linear-response theory for non-relativistic quantum-electrodynamics in the long wavelength limit, which allows us to treat correlated excited-state phenomena of matter-photon systems …

Insights from spectroscopic experiments led to the development of quantum mechanics as the com- mon framework for describing the physical and chemical properties of atoms, molecules and mate …

We examine various integration schemes for the time-dependent Kohn-Sham equations. Contrary to the time-dependent Schrödinger's equation, this set of equations is non-linear, due …

Laser control of solids has so far mainly been discussed in the context of strong classical nonlinear light-matter coupling in a pump-probe framework. Here we propose …

We develop a first-principles simulation method for attosecond time-resolved photoelectron spectroscopy. This method enables us to directly simulate the whole experimental processes, including excitation, emission and …

The generation of high-order harmonics from atomic and molecular gases enables the production of high-energy photons and ultrashort isolated pulses. Obtaining efficiently similar photon energy from …

Two-dimensional materials equipped with strong spin–orbit coupling can display novel electronic, spintronic, and topological properties originating from the breaking of time or inversion symmetry. A lot …

A resonantly excited coherent phonon leads to a periodic oscillation of the atomic lattice in a crystal structure bringing the material into a non-equilibrium electronic configuration. Periodically …

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 …

Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical properties in systems driven out …