Related papers: Analytical Nuclear Gradients for State-Averaged Co…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be…
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…
Calculations of neutral-current neutrino-nucleus scattering cross sections are important for interpreting low- and intermediate-energy neutrino data, where terrestrial measurements remain limited. The first observation of coherent elastic…
Computing equilibrium shapes of crystals (ESC) is a challenging problem in materials science that involves minimizing an orientation-dependent (i.e., anisotropic) surface energy functional subject to a prescribed mass constraint. The highly…
We investigate the coexistence of spherical, deformed and superdeformed states at low spin in S32, Ar36, Ar38 and Ca40. The microscopic states are constructed by configuration mixing of BCS states projected on good particle number and…
We consider the estimation of some parameter $\mathbf{x}$ living in a cone from the nonlinear observations of the form $\{y_i=f_i(\langle\mathbf{a}_i,\mathbf{x}\rangle)\}_{i=1}^m$. We develop a unified approach that first constructs a…
Two fits of the pairing residual interaction in the rare-earth region are independently performed. One is made on the odd-even staggering of masses by comparing measured and explicitly calculated three-point binding-energy differences…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
The mechanical properties of periodic microstructures are pivotal in various engineering applications. Homogenization theory is a powerful tool for predicting these properties by averaging the behavior of complex microstructures over a…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
Working with nuclear magnetic resonance (NMR) in quadrupolar spin systems, in this paper we transfer the concept of atomic coherent state to the nuclear spin context, where it is referred to as pseudo-nuclear spin coherent state…
Constrained second-order convex optimization algorithms are the method of choice when a high accuracy solution to a problem is needed, due to their local quadratic convergence. These algorithms require the solution of a constrained…
In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e. employs spatial…
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
In this contribution, we present a numerical analysis of the continuous stochastic gradient (CSG) method, including applications from topology optimization and convergence rates. In contrast to standard stochastic gradient optimization…
Reconfigurable intelligent surfaces (RISs) have become a promising candidate for the development of future mobile systems. In the context of massive machine-type communications (mMTC), a RIS can be used to support the transmission from a…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
In a previous work (arXiv:2010.02027) we showed how the full configuration interaction (FCI) ground state energy can be obtained as a functional of an arbitrary reference wavefunction by means of a gradient descent or quasi-Newton…