相关论文: A Core-Valence Separated Similarity Transformed EO…
We propose a method for reducing the spatial discretization error of coarse computational fluid dynamics (CFD) problems by enhancing the quality of low-resolution simulations using deep learning. We feed the model with fine-grid data after…
The single excitation subspace (SES) method for universal quantum simulation is investigated for a number of diatomic molecular collision complexes. Assuming a system of $n$ tunably-coupled, and fully-connected superconducting qubits,…
One-neutron halo nuclei, composed by a weakly-bound particle coupled to a core nucleus, are studied within a particle-plus-core model. A semi-microscopic method to generate the two-body Hamiltonian of such a system, including core…
Marine Controlled Source Electromagnetic (CSEM) is employed both in large-scale geophysical applications as well as within exploration of hydrocarbons and gas hydrates. Due to the diffusive character of the EM field only very low…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
An interesting physical process has been unveiled: dynamical core excitation during a breakup reaction of loosely bound $core+N$ systems. These reactions are typically used to extract spectroscopic information and/or astrophysical…
Coherent coupling between spatially separated systems has long been explored as a necessary requirement for quantum information and cryptography. Recent discoveries suggest such phenomena appear in a much wider range of processes, including…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We present in a unified framework new conforming and nonconforming Virtual Element Methods (VEM) for general second order elliptic problems in two and three dimensions. The differential operator is split into its symmetric and non-symmetric…
Continuous variable quantum key distribution (CV-QKD) is a promising emerging technology for the distribution of secure keys for symmetric encryption. It can be readily implemented using commercial off-the-shelf optical telecommunications…
In a recent Letter [Phys. Rev. Lett. 130, 246402 (2023)], Gleis, Li, and von Delft present an algorithm for expanding the bond dimension of a Matrix Product State wave function, giving accuracy similar to 2-site DMRG, but computationally…
State-of-the-art noisy intermediate-scale quantum computers require low-complexity techniques for the mitigation of computational errors inflicted by quantum decoherence. Symmetry verification constitutes a class of quantum error mitigation…
In this contribution we report on further investigations of the recently-evaluated Constant-Fraction Time-over-Threshold (CF-ToT) method for neutron/gamma-ray pulse shape discrimination (PSD). The superiority of the CF-ToT PSD method over…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
We propose and develop the complex scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) technique for theoretical determination of resonance parameters with electron-atom/molecule systems including open-shell and highly…
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to…