Related papers: Mixed-configuration approximation for multi-orbita…
Two of the primary sources of error in the Cluster dynamical mean-field theory (CDMFT) technique arise from the use of finite size clusters and finite size baths, which makes the development of impurity solvers that can treat larger systems…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
We solve the impurity problem which arises within nonequilibrium dynamical mean-field theory for the Hubbard model by means of a self-consistent perturbation expansion around the atomic limit. While the lowest order, known as the…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
This paper presents an a priori error analysis of the Deep Mixed Residual method (MIM) for solving high-order elliptic equations with non-homogeneous boundary conditions, including Dirichlet, Neumann, and Robin conditions. We examine MIM…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…
We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
We propose a single auxiliary-assisted purification-based framework for quantum error correction, capable of correcting errors that drive a system from its ground-state subspace into excited-state sectors. The protocol consists of a joint…
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local…
The low energy region of certain transition metal compounds reveals dramatic correlation effects between electrons, which can be studied by photoelectron spectroscopy. Theoretical investigations are often based on multi-orbital impurity…
We study a proof-of-principle example of the recently proposed hybrid quantum-classical simulation of strongly correlated fermion models in the thermodynamic limit. In a "two-site" dynamical mean-field theory (DMFT) approach we reduce the…
We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides…
Quantum-enhanced metrology can be achieved by entangling a probe with an auxiliary system, passing the probe through an interferometer, and subsequently making measurements on both the probe and auxiliary system. Conceptually, this…
Mixers play a crucial role in superconducting quantum computing, primarily by facilitating frequency conversion of signals to enable precise control and readout of quantum states. However, imperfections, particularly carrier leakage and…
Quantum embedding theories provide a feasible route for obtaining quantitative descriptions of correlated materials. However, a critical challenge is solving an effective impurity model of correlated orbitals embedded in an electron bath.…
This paper presents key enhancements to our previous work~\cite{naghmouchi2024mixed} on a hybrid Benders decomposition (HBD) framework for solving mixed integer linear programs (MILPs). In our approach, the master problem is reformulated as…
The structural relaxations of a dense, binary mixture of charged hard spheres are studied using the Mode Coupling Theory (MCT). Qualitative differences to non--ionic systems are shown to result from the long--range Coulomb interaction and…
High harmonic generation in solids provides us compact and coherent UV sources. Our simulations illustrate abnormal harmonic yield dependence on the intensity of driving or pre-excitation pulses. A multielectron interference model is…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…