433 citations · 752 across the 13 of their papers we have counts for
13 papers
A digitally controlled silicon quantum processing unit
Members of the HRL Quantum Team, Collaborators, : +255
Commercially-relevant quantum computers will require large numbers of high-performing qubits that can be manufactured, integrated, and controlled at scale. Silicon exchange-only (E…
Protective Coating Interfaces for perovskite Solar Cell Materials: A first Principles Study
Azimatu Fangnon, Marc Dvorak, Ville Havu +3
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the poten…
Surface reconstruction of tetragonal methylammonium lead triiodide
Azimatu Seidu, Marc Dvorak, Jari Järvi +2
We present a detailed first-principles analysis of the (001) surface of methylammonium lead triiodide (MAPbI3). With density-functional theory we investigate the atomic and electro…
Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene
Avijit Kumar, Kaustuv Banerjee, Mikko M. Ervasti +5
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and ch…
Nonlocality, entropy creation, and entanglement in quantum many-body systems
Marc Dvorak
We propose a reinterpretation and reformulation of the single-particle Green's function in nonrelativistic quantum many-body theory with an emphasis on normalization. By downfoldin…
Particle conservation in the single-particle Green's function
Marc Dvorak
We argue that the exact single-particle Green's function () in quantum many-body theory does not conserve particle number because the single-particle basis is incomplete. We con…
Atomic and electronic structure of cesium lead triiodide surfaces
Azimatu Seidu, Marc Dvorak, Patrick Rinke +1
The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3 ) is studied. Using first-principles methods, we investigate the atomic and electronic structu…
A balanced treatment of static and dynamic correlation in free- and Mg-porphyrin
Marc Dvorak, Patrick Rinke
We present an ab-initio dynamical configuration interaction (DCI) study of free- and Mg-porphyrin. DCI is a recently developed active space theory based on the Löwdin downfolding t…
The GW compendium: A practical guide to theoretical photoemission spectroscopy
Dorothea Golze, Marc Dvorak, Patrick Rinke
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoreti…
Observation of Coexistence of Yu-Shiba-Rusinov States and Spin-Flip Excitations
Shawulienu Kezilebieke, Rok Žitko, Marc Dvorak +2
We investigate the spectral evolution in different metal phthalocyanine molecules on NbSe surface using scanning tunnelling microscopy (STM) as a function of the coupling with…
Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions
Marc Dvorak, Patrick Rinke
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-b…
A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE
Marc Dvorak, Dorothea Golze, Patrick Rinke
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlatio…
Coupled Yu-Shiba-Rusinov states in molecular dimers on NbSe
Shawulienu Kezilebieke, Marc Dvorak, Teemu Ojanen +1
Magnetic impurities have a dramatic effect on superconductivity by breaking the time-reversal symmetry and inducing so-called Yu-Shiba-Rusinov (YSR) low energy bound states within…