Related papers: Selected configuration interaction dressed by pert…
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
Stable partitioned techniques for simulating unsteady fluid-structure interaction (FSI) are known to be computationally expensive when high added-mass is involved. Multiple coupling strategies have been developed to accelerate these…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
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…
The treatment of elastic final state interactions (FSI) under a symmetry group is presented. The proposed model is based on Watson's theorem, i.e. on symmetry properties of the S-matrix and on its unitarity. This theorem provides an easy…
Efficient channel state information (CSI) compression at the user equipment plays a key role in enabling accurate channel reconstruction and precoder design in massive multiple-input multiple-output systems. A key challenge lies in…
It is shown that statistical mechanics is applicable to isolated quantum systems with finite numbers of particles, such as complex atoms, atomic clusters, or quantum dots in solids, where the residual two-body interaction is sufficiently…
Humans can fluidly adapt their interest in complex environments in ways that machines cannot. Here, we lay the groundwork for a real-world system that passively monitors and merges neural correlates of visual interest across team members…
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 present a general approach for controlling robotic systems that make and break contact with their environments. Contact-implicit model predictive control (CI-MPC) generalizes linear MPC to contact-rich settings by utilizing a bi-level…
We propose an optimization-based framework for robust contact-rich manipulation. Recent contact-implicit methods enable online hybrid planning across contact modes, allowing closed-loop manipulation for a given target state and contact…
The effects of four-quasiparticle configurations and time-odd interactions are investigated in the framework of configuration interaction projected density functional theory by taking the yrast states of 60Fe as examples. Based on the…
The system of N particles moving on a circle and interacting via a global repulsive cosine interaction is well known to display spatially inhomogeneous structures of extraordinary stability starting from certain low energy initial…
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology--relative entropy optimization--to determine…
Driving a system from one state to another through targeted interventions is a fundamental challenge in science, yet most predictive models offer limited mechanistic insight and no principled framework for decision-making. Here we present…
We present a protocol to store a polynomial number of arbitrary bit strings, encoded as spin configurations, in the approximately degenerate low-energy manifold of an all-to-all connected Ising spin glass. The iterative protocol is inspired…
Feedback-based quantum algorithms have recently emerged as potential methods for approximating the ground states of Hamiltonians. One such algorithm, the feedback-based algorithm for quantum optimization (FALQON), is specifically designed…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…