相关论文: Environment effects on X-ray absorption spectra wi…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is a specially…
In this paper, we present a new mathematical foundation for image-based lighting. Using a simple manipulation of the local coordinate system, we derive a closed-form solution to the light integral equation under distant environment…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…
While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on nonadiabatic coupling matrix elements…
X-ray spectroscopy has been a key method to determine ground and excited state properties of quantum materials with atomic specificity. Now, new x-ray facilities are opening the door to the study of pump-probe x-ray spectroscopy -…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge…
We discuss the multispecies time-dependent restricted-active-space self-consistent-field theory, an \textit{ab initio} wavefunction-based theory for mixtures of ultracold atomic and molecular gases. We present the general theory, based on…
We present a machine learning-based approach for characterising the environment that affects the dynamics of an open quantum system. We focus on the case of an exactly solvable spin-boson model, where the system-environment interaction,…
We present a quantum embedding method that allows for the calculation of local excited states embedded in a Kohn-Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework…
We present an extensive numerical study of ground-state properties of confined repulsively interacting fermions on one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…