Related papers: Improved basis selection for the Projected Configu…
Accurate robot kinematics is essential for precise tool placement in articulated robots, but non-geometric factors can introduce configuration-dependent model discrepancies. This paper presents a configuration-dependent kinematic…
This paper addresses the challenges of solving the quantum many-body problem, particularly within nuclear physics, through the configuration interaction (CI) method. Large-scale shell model calculations often become computationally…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
Real-life combinatorial optimization problems often involve several conflicting objectives, such as price, product quality and sustainability. A computationally-efficient way to tackle multiple objectives is to aggregate them into a…
Drug discovery remains time-consuming, labor-intensive, and expensive, often requiring years and substantial investment per drug candidate. Predicting compound-protein interactions (CPIs) is a critical component in this process, enabling…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
We propose a non-parametric extrapolation method based on constrained Gaussian processes for configuration interaction methods. Our method has many advantages: (i) applicability to small data sets such as results of {\it ab initio} methods,…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
We introduce an iterative importance truncation scheme which aims at reducing the dimension of the model space of configuration interaction approaches by an a priori selection of the physically most relevant basis states. Using an…
The ability to reason about and predict the outcome of contacts is paramount to the successful execution of many robot tasks. Analytical rigid-body contact models are used extensively in planning and control due to their computational…
Several topics concerning nuclear structure and electromagnetic interactions of heavy nuclei are reviewed. These comprehend the deformed single-particle shell model, nuclear collective motion, symmetry breaking and approximate symmetry…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
A simple two-level model is developed and used to test the properties of effective interactions for performing nuclear structure calculations in truncated model spaces. It is shown that the effective many-body interactions sensitively…
Decomposition has become an increasingly popular technique for evolutionary multi-objective optimization (EMO). A decomposition-based EMO algorithm is usually designed to approximate a whole Pareto-optimal front (PF). However, in practice,…