Related papers: Downfolded Configuration Interaction for Chemicall…
We present an adaptive reduced-order model for the efficient time-resolved simulation of fluid-structure interaction problems with complex and non-linear deformations. The model is based on repeated linearizations of the structural balance…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
A mapping technique is used to derive in the context of constituent quark models effective Hamiltonians that involve explicit hadron degrees of freedom. The technique is based on the ideas of mapping between physical and ideal Fock spaces…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
The structure of A=3 low-energy scattering states is described using the hyperspherical harmonics method with realistic Hamiltonian models, consisting of two- and three-nucleon interactions. Both coordinate and momentum space two-nucleon…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
We consider here the problem of a "giant spin", with spin quantum number S>>1, interacting with a set of microscopic spins. Interactions between the microscopic spins are ignored. This model describes the low-energy properties of magnetic…
The Hamiltonian for a small number, N <= 11, of bosons in a rapidly rotating harmonic trap, interacting via a short range (contact potential) or a long range (Coulomb) interaction, is studied via an exact diagonalization in the lowest…
By a combination of Monte Carlo simulations and analytical calculations, we investigate the effective interactions between highly charged planar interfaces, neutralized by mobile counterions (salt-free system). While most previous analysis…
The manipulation of individual charged particles has been deeply explored in physics's theoretical and experimental domains during the past decades. It is the pillar of several existing devices used for metrology and sensing and is a…
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In…
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We…
We give a new reduction of a general diatomic molecular Hamiltonian, without modifying it near the collision set of nuclei. The resulting effective Hamiltonian is the sum of a smooth semiclassical pseudodifferential operator (the…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
The widely used large-scale diagonalization method using harmonic oscillator basis functions (an instance of the Rayleigh-Ritz method, also called a spectral method, configuration-interaction method, or ``exact diagonalization'' method) is…
We show here the existence of the indirect coupling of electron and magnetic or nuclear ion spins in self-assembled quantum dots mediated by electron-electron interactions. With a single localized spin placed in the center of the dot, only…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…