Related papers: A Scalable Configuration-Interaction Impurity Solv…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Reachability computations that rely on learned or estimated models require calibration in order to uphold confidence about their guarantees. Calibration generally involves sampling scenarios inside the reachable set. However, producing…
We study steady-state properties of a bath of active Brownian particles (ABPs) in two dimensions in the presence of two fixed, permeable (hollow) disklike inclusions, whose interior and exterior regions can exhibit mismatching motility…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…
Optimization-based solvers play a central role in a wide range of signal processing and communication tasks. However, their applicability in latency-sensitive systems is limited by the sequential nature of iterative methods and the high…
We formulate the Hubbard model for the simple cubic lattice in the representation of interacting dimers applying the exact solution of the dimer problem. By eliminating from the considerations unoccupied dimer energy levels in the large U…
A configuration of $n$ unit-cube-shaped \textit{modules} (or \textit{robots}) is a lattice-aligned placement of the $n$ modules so that their union is face-connected. The reconfiguration problem aims at finding a sequence of moves that…
We develop an efficient variational approach to studying dynamics of a localized quantum spin coupled to a bath of mobile spinful bosons. We use parity symmetry to decouple the impurity spin from the environment via a canonical…
The required precision to perform quantum simulations beyond the capabilities of classical computers imposes major experimental and theoretical challenges. The key to solving these issues are precise means of characterizing analog quantum…
In this review, we provide an introduction and overview to some more recent advances in real-time dynamics of quantum impurity models and their realizations in quantum devices. We focus on the Ohmic spin-boson and related models, which…
The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by…
We discuss the recently developed bosonic dynamical mean-field (B-DMFT) framework, which maps a bosonic lattice model onto the selfconsistent solution of a bosonic impurity model with coupling to a reservoir of normal and condensed bosons.…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike…
We study numerical integration of functions depending on an infinite number of variables. We provide lower error bounds for general deterministic linear algorithms and provide matching upper error bounds with the help of suitable multilevel…
Quantum chemistry is a key target for quantum computing, but benchmarking quantum algorithms for large molecular systems remains challenging due to the lack of exactly solvable yet structurally realistic models. In particular, molecular…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Deep learning optimization relies heavily on the assumption of smooth loss landscapes, a condition systematically violated by modern architectures due to non-smooth components such as ReLU activations and quantization operators. In such…
Active Brownian particles (ABPs) function as self-driving agents that display non-equilibrium behavior through their pairwise interactions which lead to phase separation and vortex patterns in both soft matter and living systems. A…