相关论文: Flexible ansatz for N-body Configuration Interacti…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
The resources required to solve the general interacting quantum N-body problem scale exponentially with N, making the solution of this problem very difficult when N is large. In a previous series of papers we develop an approach for a…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
We present an explicit Bethe-ansatz wavefunction to a 1D spin-$\frac{1}{2}$ interacting fermion system, manifesting a many-body resonance resulting from the interplay between interaction and non-Hermitian spin-orbit coupling. In the dilute…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
Hierarchically architected nanofibrous materials, such as the vertically aligned carbon nanotube (VACNT) foams, draw their exceptional mechanical properties from the interplay of nanoscale size effects and inter-nanotube interactions within…
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and…
We have formulated elastic seismic full waveform inversion (FWI) within a deep learning environment. In our formulation, a recurrent neural network is set up with rules enforcing elastic wave propagation, with the wavefield projected onto a…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML)…
Fusion of Artificial Neural Networks (ANN) and Fuzzy Inference Systems (FIS) have attracted the growing interest of researchers in various scientific and engineering areas due to the growing need of adaptive intelligent systems to solve the…
To explain individual differences in development, behavior, and cognition, most previous studies focused on projecting resting-state functional MRI (fMRI) based functional connectivity (FC) data into a low-dimensional space via linear…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
In non-relativistic quantum mechanics of $N$ particles in three spatial dimensions, the wave function $\psi(q_1,\ldots,q_N,t)$ is a function of $3N$ position coordinates and one time coordinate. It is an obvious idea that in a relativistic…
Magnetic resonance imaging (MRI) is the non-invasive modality of choice for body tissue composition analysis due to its excellent soft tissue contrast and lack of ionizing radiation. However, quantification of body composition requires an…
Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…