Related papers: Operator Lanczos Approach enabling Neural Quantum …
Cobalt impurity located in the bulk copper is described making use of the multi-orbital Anderson impurity model that is parametrized to match the electronic structure from the local density approximation, and solved using the Lanczos…
Projected variational wavefunctions such as the Gutzwiller, many-body correlator and Jastrow ansatzes have provided crucial insight into the nature of superfluid-Mott insulator transition in the Bose Hubbard model (BHM) in two or more…
The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly…
We introduce a representation of electron operators as a product of a spin-carry ing fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a new method is proposed for solving…
Partial differential equations (PDEs) are central to modeling physical and engineering systems, but repeatedly solving parametric PDEs remains computationally expensive. Operator learning enables fast surrogate inference, yet typically…
Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave…
Noisy Intermediate-Scale Quantum (NISQ) algorithms require novel paradigms of error mitigation. To obtain noise-robust quantum computers, each logical qubit is equipped with hundreds or thousands of physical qubits. However, it is not…
Near-term quantum processors are limited in terms of the number of qubits and gates they can afford. They nevertheless give unprecedented access to programmable quantum systems that can efficiently, although imperfectly, simulate quantum…
Neural Quantum States (NQS) are a class of variational wave functions parametrized by neural networks (NNs) to study quantum many-body systems. In this work, we propose \texttt{SineKAN}, a NQS \textit{ansatz} based on Kolmogorov-Arnold…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
An application of an effective numerical algorithm for solving eigenvalue problems which arise in modelling electronic properties of quantum disordered systems is considered. We study the electron states at the localization-delocalization…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
We have developed a new efficient and accurate impurity solver for the single impurity Anderson model (SIAM), which is based on a non-perturbative recursion technique in a space of operators and involves expanding the self-energy as a…
We introduce a versatile method to compute electronic steady state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is…
We introduce a block Lanczos (BL) recursive technique to construct quasi-one-dimensional models, suitable for density-matrix renormalization group (DMRG) calculations, from single- as well as multiple-impurity Anderson models in any spatial…
The method of quantum Lanczos recursion is extended to solve for multiple excitations on the quantum computer. While quantum Lanczos recursion is in principle capable of obtaining excitations, the extension to a block Lanczos routine can…
We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…