Related papers: Quantum embedding for molecules using auxiliary pa…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
Entangled qubits transported through space is a key element in many prospective quantum information systems, from long-distance quantum communication to large modular quantum processors. The moving qubits are decohered by time- and…
Entanglement is the quintessential quantum phenomenon and a key enabler of quantum algorithms. The ability to faithfully entangle many distinct particles is often used as a benchmark for the quality of hardware and control in a quantum…
The nature of an atom in a bonded structure -- such as in molecules, in nanoparticles or solids, at surfaces or interfaces -- depends on its local atomic environment. In atomic-scale modeling and simulation, identifying groups of atoms with…
Correlation among particles in finite quantum systems leads to complex behaviour and novel states of matter. One remarkable example is predicted to occur in a semiconductor quantum dot (QD) where at vanishing density the Coulomb correlation…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
Adaptive variational quantum eigensolvers (ADAPT-VQEs) are promising candidates for simulations of strongly correlated systems on near-term quantum hardware. To further improve the noise resilience of these algorithms, recent efforts have…
The block entanglement entropy and fluctuations are investigated in one dimension in finite size correlated electron systems using the Gutzwiller wave function as a prototype correlated electron state. Entanglement entropy shows logarithmic…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We solve a model of a qubit strongly coupled to a massive environmental oscillator mode where the qubit backaction is treated exactly. Using a Ginzburg-Landau formalism, we derive an effective action for this well known localization…
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the…
Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically and pharmacologically viable candidates remains challenging.…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
The Gutzwiller trace formula provides a semiclassical approximation for the density of states of a quantum system in terms of classical periodic orbits. In its original form Gutzwiller derived the trace formula for quantum systems without…
We investigate quantum dynamics of a generic model of light-matter interaction in the context of high impedance waveguides, focusing on the behavior of the emitted photonic states, in the framework of the spin-boson model Quantum quenches…