Related papers: Determining the N-representability of a reduced de…
This paper applies the N-block PCPM algorithm to solve multi-scale multi-stage stochastic programs, with the application to electricity capacity expansion models. Numerical results show that the proposed simplified N-block PCPM algorithm,…
We present a new high-resolution N-body algorithm for cosmological simulations. The algorithm employs a traditional particle-mesh technique on a cubic grid and successive multilevel relaxations on the finer meshes, introduced recursively in…
Mapping an atomistic configuration to an $N$-point correlation of a field associated with the atomic positions (e.g. an atomic density) has emerged as an elegant and effective solution to represent structures as the input of…
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…
We propose an adaptive random quantum algorithm to obtain an optimized eigensolver. Specifically, we introduce a general method to parametrize and optimize the probability density function of a random number generator, which is the core of…
This paper delves into the realm of stochastic optimization for compositional minimax optimization - a pivotal challenge across various machine learning domains, including deep AUC and reinforcement learning policy evaluation. Despite its…
In this paper, a simulation-based method for the analysis and design of abstracted models for a stochastic hybrid system is proposed. The accuracy of a model is evaluated in terms of its capability to reproduce the system output for all the…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
Restricted Boltzmann machines (RBMs) are endowed with the universal power of modeling (binary) joint distributions. Meanwhile, as a result of their confining network structure, training RBMs confronts less difficulties (compared with more…
The variational two-electron reduced density matrix (v2RDM) method is generalized for the description of total angular momentum ($J$) and projection of total angular momentum ($M_{J}$) states in atomic systems described by non-relativistic…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
The success of any machine learning system depends critically on effective representations of data. In many cases, it is desirable that a representation scheme uncovers the parts-based, additive nature of the data. Of current representation…
This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…
One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-representability ({\em i.e.}, whether they are derivable from…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Stochastic approximation algorithm is a useful technique which has been exploited successfully in probability theory and statistics for a long time. The step sizes used in stochastic approximation are generally taken to be deterministic and…
We propose a neural-network variational quantum algorithm to simulate the time evolution of quantum many-body systems. Based on a modified restricted Boltzmann machine (RBM) wavefunction ansatz, the proposed algorithm can be efficiently…
The N-body problem is a classic problem involving a system of N discrete bodies mutually interacting in a dynamical system. At any moment in time there are N*(N - 1)/2 such interactions occurring. This scaling as N^2 leads to computational…
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent…
A method for the identification of small inhomogeneities from a surface data is presented in the framework of an inverse scattering problem for the Helmholtz equation. Using the assumptions of smallness of the scatterers one reduces this…