Related papers: Multi-reference algebraic diagrammatic constructio…
We study structured abstraction-based reasoning for the Abstraction and Reasoning Corpus (ARC) and compare its generalization to test-time approaches. Purely neural architectures lack reliable combinatorial generalization, while strictly…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
In order to study the structure of excited states we perform a variational calculation after spin parity projection (VAP) within the framework of Antisymmetrized Molecular Dynamics (AMD). The framework is proven to be a new powerful…
Model Predictive Control (MPC) for tracking formulation presents numerous advantages compared to standard MPC, such as a larger domain of attraction and recursive feasibility even when abrupt changes in the reference are produced. As a…
We address an old problem in lattice gauge theory - the computation of the spectrum and wave functions of excited states. Our method is based on the Hamiltonian formulation of lattice gauge theory. As strategy, we propose to construct a…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
Many real-world systems can be modeled as interconnected multilayer networks, namely a set of networks interacting with each other. Here we present a perturbative approach to study the properties of a general class of interconnected…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
We present principles of algebraic diversity (AD), a group-theoretic approach to signal processing exploiting signal symmetry to extract more information per observation, complementing classical methods that use temporal and spatial…
The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the electronic structure of substitutionally disordered alloys…
A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_{e}/N_{sites}$, of one dimensional Hubbard…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau…
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions,the dark 2$^1$Ag…
We consider quantum trajectories arising from disordered, repeated generalized measurements, which have the structure of Markov chains in random environments (MCRE) with dynamically-defined transition probabilities; we call these disordered…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of…