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For many quantum systems of interest, the classical computational cost of simulating their time evolution scales exponentially in the system size. At the same time, quantum computers have been shown to allow for simulations of some of these…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We study the entanglement entropy between (possibly distinct) topological phases across an interface using an Abelian Chern-Simons description with topological boundary conditions (TBCs) at the interface. From a microscopic point of view,…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
We study the low-energy physics of topological insulator (TI) nanoribbons proximity-coupled to s-wave superconductors (SCs) by explicitly incorporating the proximity effects that emerge at the TI-SC interface. We construct a low-energy…
Nonlinear balanced truncation is a model order reduction technique that reduces the dimension of nonlinear systems in a manner that accounts for either open- or closed-loop observability and controllability aspects of the system. A…
By using event-driven molecular dynamics simulation, we investigate effects of varying the area fraction of the smaller component on structure, compressibility factor and dynamics of the highly size-asymmetric binary hard-disk liquids. We…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
In this paper, we improved the performance of the contrast source inversion (CSI) method by incorporating a so-called cross-correlated cost functional, which interrelates the state error and the data error in the measurement domain. The…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We investigate the decay of spatial correlations of $\mathcal{PT}$-symmetric non-Hermitian one-dimensional models that host higher-order exceptional points. Beyond a certain correlation length, they develop anomalous power-law behavior that…
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…
Bipartite entanglement entropy of a segment with the length $l$ in $1+1$ dimensional conformal field theories (CFT) follows the formula $S=\frac{c}{3}\ln l+\gamma$, where $c$ is the central charge of the CFT and $\gamma$ is a cut-off…
Understanding the influence of dark energy on the formation of structures is currently a major challenge in Cosmology, since it can distinguish otherwise degenerated viable models. In this work we consider the Top-Hat Spherical-Collapse…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
The investigation of spatio-temporal couplings (STCs) of broadband light beams is becoming a key topic for the optimization as well as applications of ultrashort laser systems. This calls for accurate measurements of STCs. Yet, it is only…
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…
Compressive learning (CL) is an emerging framework that integrates signal acquisition via compressed sensing (CS) and machine learning for inference tasks directly on a small number of measurements. It can be a promising alternative to…