Related papers: SDSPT2s: SDSPT2 with Selection
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers, bypassing supercell approximations to encompass aperiodic relaxation patterns.…
We present a simplified version of the threshold dynamics algorithm given in the work of Esedoglu and Otto (2015). The new version still allows specifying N-choose-2 possibly distinct surface tensions and N-choose-2 possibly distinct…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic Schr{\"o}dinger equation with quantum computers. In…
In this paper we propose a new multiple criteria decision aiding method to deal with sorting problems in which alternatives are evaluated on criteria structured in a hierarchical way and presenting interactions. The underlying preference…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
Establishing symmetry-protected topological (SPT) phases with interactions in chemically realistic systems remains an open challenge. We show that a single, synthetically plausible organic one-dimensional chain, tunable via chemical…
By using dissipativity approach, we establish the stability condition for the feedback connection of a deterministic dynamical system $\Sigma$ and a stochastic memoryless map $\Psi$. After that, we extend the result to the class of large…
The structure-preserving doubling algorithm (SDA) is a fairly efficient method for solving problems closely related to Hamiltonian (or Hamiltonian-like) matrices, such as computing the required solutions to algebraic Riccati equations.…
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a…
The AdS/CFT correspondence is an exact duality between string theory in anti-de Sitter space and conformal field theories on its boundary. Inspired in this correspondence some relations between strings and non conformal field theories have…
Stochastic gradient descent (SGD) is a widely adopted iterative method for optimizing differentiable objective functions. In this paper, we propose and discuss a novel approach to scale up SGD in applications involving non-convex functions…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
Periodic driving of a quantum system can enable new topological phases with no analog in static systems. In this paper we systematically classify one-dimensional topological and symmetry-protected topological (SPT) phases in interacting…
String theory is the most promising candidate for the theory unifying all interactions including gravity. It has an extremely difficult dynamics. Therefore, it is useful to study some its simplifications. One of them is non-critical string…
Deep selective State-Space Models (SSMs), whose state-space parameters are modulated online by a selection signal, offer significant expressive power but pose challenges for stability analysis, especially under discontinuous gating. We…