E. K. U. Gross
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Zn and Al vapour-phase metalation of polyamide-6 via ALD: structural, functional, and biomedical insights Open
This study reports the effect of diethylzinc (DEZ) and trimethylaluminium (TMA) functionalization on polyamide-6 (PA6) films using the vapour-phase metalation (VPM) process within an atomic layer deposition (ALD) chamber. The resulting zin…
Electronic decoherence along a single nuclear trajectory Open
We describe an approach to subsystem decoherence without the usual tracing out of the environment. The subsystem of focus is described entirely by a pure state evolving nonunitarily along a single classical trajectory of its environment. T…
Nonadiabaticity from first principles: Exact-factorization approach for solids Open
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many physi…
View article: Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate Open
Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high-$T_c$ superconductivity. While electron correlation effects in the nickelates have been exten…
Electronic decoherence along a single nuclear trajectory Open
We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-unitarily along a single classical trajectory of its environm…
View article: Non-adiabaticity from first principles: the exact-factorization approach for solids
Non-adiabaticity from first principles: the exact-factorization approach for solids Open
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many physi…
Solvation energies from atomic surface site interaction points Open
The atomic surface site interaction point description of fluid phase non-covalent interactions was implemented in a temperature-dependent version of SSIMPLE to predict vapour–liquid equilibria for 171 pure compounds and for 196 binary mixt…
View article: Exchange-Correlation Energy from Green’s Functions
Exchange-Correlation Energy from Green’s Functions Open
Density-functional theory (DFT) calculations yield useful ground-state energies and densities, while Green's function techniques (such as GW) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the …
Viscous Current-Induced Forces Open
We study the motion (translational, vibrational, and rotational) of a diatomic impurity immersed in an electron liquid and exposed to electronic current. An approach based on the linear response time-dependent density functional theory com…
View article: Multiband superconductivity in Pb, H under pressure and CaBeSi from ab initio calculations
Multiband superconductivity in Pb, H under pressure and CaBeSi from ab initio calculations Open
Superconductivity in Pb, H under extreme pressure and CaBeSi, in the framework of the density functional theory for superconductors, is discussed. A detailed analysis on how the electron–phonon and electron–electron interactions combine to…
View article: Exchange-correlation energy from Green's functions
Exchange-correlation energy from Green's functions Open
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DF…
Dynamical Born effective charges Open
We extend the definition of the Born effective charge to the dynamical regime. This is equal to the Fourier transform of the total electronic current divided by the Fourier transform of the velocity of a particular nucleus. The usual stati…
Coupled Bogoliubov equations for electrons and phonons Open
With the aim of including small amplitude quantum nuclear dynamics in solid-state calculations, we derive a set of equations by applying Wick's theorem to the square of the Fröhlich Hamiltonian. These are noninteracting fermionic and boson…
View article: Geometric energy transfer in two-component systems
Geometric energy transfer in two-component systems Open
Factoring a wave function into marginal and conditional factors partitions the subsystem kinetic energy into two terms. The first depends solely on the marginal wave function, through its gauge-covariant derivative, while the second depend…
View article: Fock-Space Embedding Theory: Application to Strongly Correlated Topological Phases
Fock-Space Embedding Theory: Application to Strongly Correlated Topological Phases Open
A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional amplitude for the remaining weakly correlated part. The marginal amplitude is the soluti…
View article: The 2021 Room-Temperature Superconductivity Roadmap.
The 2021 Room-Temperature Superconductivity Roadmap. Open
Last year, the report of Room-Temperature Superconductivity in high-pressure carbonaceous sulfur hydride marked a major milestone in the history of physics: one of the holy grails of condensed matter research was reached after more than on…
From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential Open
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unre…
<i>Ab initio</i> theory of plasmonic superconductivity within the Eliashberg and density-functional formalisms Open
We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects. Fu…
Extending Solid-State Calculations to Ultra-Long-Range Length Scales Open
We present a method that enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the micr…
Exact Factorization of the Electron–Nuclear Wave Function: Theory and Applications Open
We review the exact factorization of the electron-nuclear wavefunction. The molecular wavefunction, the solution of a time-dependent Schr¨odinger equation, is factored into a nuclear wavefunction and an electronic wavefunction with paramet…
From Kohn-Sham to many-electron energies via step structures in the\n exchange-correlation potential Open
Accurately describing excited states within Kohn-Sham (KS) density functional\ntheory (DFT), particularly those which induce ionization and charge transfer,\nremains a great challenge. Common exchange-correlation (xc) approximations are\nu…
Combining Eliashberg Theory with Density Functional Theory for the Accurate Prediction of Superconducting Transition Temperatures and Gap Functions Open
We propose a practical alternative to Eliashberg equations for the ab initio calculation of superconducting transition temperatures and gap functions. Within the recent density functional theory for superconductors, we develop an exchange-…
Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation Open
The method of many-body Green's functions is developed for arbitrary systems\nof electrons and nuclei starting from the full (beyond Born-Oppenheimer)\nHamiltonian of Coulomb interactions and kinetic energies. The theory presented\nhere re…
Density functional theory of magnetic dipolar interactions Open
We propose a way to include magnetic dipole-dipole interactions in density functional theory calculations. To this end, we derive an approximation to the exchange-correlation energy functional associated with the spin-spin correction to th…
<i>Ab‐Initio</i> Real‐Time Magnon Dynamics in Ferromagnetic and Ferrimagnetic Systems Open
Magnonics—an emerging field of physics—is based on the collective excitations of ordered spins called spin waves. These low‐energy excitations carry pure spin currents, paving the way for future technological devices working at low energie…
TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter Open
Time-dependent density functional theory (TDDFT) is currently the most efficient approach allowing to describe electronic dynamics in complex systems, from isolated molecules to the condensed phase. TDDFT has been employed to investigate a…
View article: Fock space embedding theory for strongly correlated topological phases
Fock space embedding theory for strongly correlated topological phases Open
A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional amplitude for the remaining weakly correlated part. The marginal amplitude is the soluti…
Molecular dissociation in few-cycle laser pulses: From attosecond to femtosecond pulse duration Open
The dissociation dynamics of diatomic molecules interacting with (near) optical laser pulses of different duration is investigated by an elaborate discussion of the electric field of the laser and by a direct solution of the time-dependent…