Related papers: Automated Selection of Active Orbital Spaces
Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We consider reachability in dynamical systems with discrete linear updates, but with fixed digital precision, i.e., such that values of the system are rounded at each step. Given a matrix $M \in \mathbb{Q}^{d \times d}$, an initial vector…
We trap atoms in versatile two-dimensional (2D) arrays of optical potentials, prepare flexible 2D spin configurations, perform site-selective coherent manipulation, and demonstrate the implementation of simultaneous measurements of…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
Discrete combinatorial optimization consists in finding the optimal configuration that minimizes a given discrete objective function. An interpretation of such a function as the energy of a classical system allows us to reduce the…
Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
Combining quantum computers with classical compute power has become a standard means for developing algorithms that are eventually supposed to beat any purely classical alternatives. While in-principle advantages for solution quality or…
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional Complete Active Space algorithms. Here, we implement orbital…
This work deals with planar dynamical systems with and without noise. In the first part, we seek to gain a refined understanding of such systems by studying their differential-geometric transformation properties under an arbitrary smooth…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
Satellite mission planning for Earth observation satellites is a combinatorial optimization problem that consists of selecting the optimal subset of imaging requests, subject to constraints, to be fulfilled during an orbit pass of a…
Mixtures of active and passive particles are ubiquitous at the microscale. Many essential microbial processes involve interactions with dead or immotile cells or passive crowders. When passive objects are immersed in active baths, their…
Orbital debris is a pressing problem which presents a danger to global space operations and a barrier to continued development of the space economy and space infrastructure. As research continues regarding orbital debris, there is a need…
Dynamic task allocation is an essential requirement for multi-robot systems operating in unknown dynamic environments. It allows robots to change their behavior in response to environmental changes or actions of other robots in order to…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field (CASSCF) and post-CASSCF theories. Performance of these…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
We consider a spacecraft formation reconfiguration problem in the case of identical spacecraft. This introduces in the optimal reconfiguration problem a permutational degree of freedom, in addition to the choice of individual spacecraft…