相关论文: Angular Momentum Projected Configuration Interacti…
Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…
We present a coupled cluster method (CCM) with optimized excitation operators. The efficiency comes from a parameterized form of excitation operators. The parameters are found by variational optimization procedure. The resultant number of…
Gaussian quantum probes have been widely used in quantum metrology and thermometry, where the goal is to estimate the temperature of an environment with which the probe interacts. It was recently shown that introducing initial…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
The backbending phenomenon in $^{48}$Cr has been investigated using the recently developed Projected Configuration Interaction (PCI) method, in which the deformed intrinsic states are directly associated with shell model (SM) wavefunctions.…
Motivation: Machine learning based prediction of compound-protein interactions (CPIs) is important for drug design, screening and repurposing studies and can improve the efficiency and cost-effectiveness of wet lab assays. Despite the…
The principle of the momentum computed tomography of charged particles is presented. It may be useful for momentum spectroscopy of various beam-matter interactions, especially when very intense beams are involved. It is able to collect the…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
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…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems…
A microscopic angular momentum projection after variation is used to describe quadrupole collectivity in (^{30,32,34}Mg) and (^{32,34,36,38}Si). The Hartree-Fock-Bogoliubov states obtained in the quadrupole constrained mean field approach…
Quantum metrology offers significant improvements in several quantum technologies. In this work, we propose a Gaussian quantum metrology protocol assisted by initial position-momentum correlations (PM). We employ a correlated Gaussian wave…
Giant Resonances are, with nuclear rotations, the most evident expression of collectivity in finite nuclei. These two categories of excitations, however, are traditionally described within different formal schemes, such that vibrational and…
We present a quasi-static finite element simulator for human face animation. We model the face as an actuated soft body, which can be efficiently simulated using Projective Dynamics (PD). We adopt Incremental Potential Contact (IPC) to…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…
Extended solids are frequently simulated as finite systems with periodic boundary conditions, which due to the long-range nature of the Coulomb interaction may lead to slowly decaying finite- size errors. In the case of Quantum-Monte-Carlo…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…