Related papers: Optimal multi-configuration approximation of an N-…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
We report on an implementation of the multiconfigurational time-dependent Hartree method (MCTDH) for spin-polarized fermions (MCTDHF). Our approach is based on a mapping for opera- tors in Fock space that allows a compact and efficient…
We explore a few-fermion mixture consisting of two components which are repulsively interacting and confined in a one-dimensional harmonic trap. Different scenarios of population imbalance ranging from the completely imbalanced case where…
We propose a framework for the design and analysis of optimization algorithms in variational quantum Monte Carlo, drawing on geometric insights into the corresponding function space. The framework translates infinite-dimensional…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…
We propose a new monotonically convergent algorithm which can enforce spectral constraints on the control field (and extends to arbitrary filters). The procedure differs from standard algorithms in that at each iteration the control field…
We propose and study an algorithm for computing a nearest passive system to a given non-passive linear time-invariant system (with much freedom in the choice of the metric defining `nearest', which may be restricted to structured…
We consider an inertial primal-dual fixed point algorithm (IPDFP) to compute the minimizations of the following Problem (1.1). This is a full splitting approach, in the sense that the nonsmooth functions are processed individually via their…
Structured Low-Rank Approximation is a problem arising in a wide range of applications in Numerical Analysis and Engineering Sciences. Given an input matrix $M$, the goal is to compute a matrix $M'$ of given rank $r$ in a linear or affine…
We investigate the algorithms for dynamical overlap fermions aiming at improving the performance for large-scale simulations. We look for the best combination of Hybrid Monte Carlo options and iterative quark solvers with respect to the…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…
Motivated by applications to multi-antenna wireless networks, we propose a distributed and asynchronous algorithm for stochastic semidefinite programming. This algorithm is a stochastic approximation of a continous- time matrix exponential…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…
This paper proposes a nonmonotone proximal quasi-Newton algorithm for unconstrained convex multiobjective composite optimization problems. To design the search direction, we minimize the max-scalarization of the variations of the Hessian…
We propose a proximal variable smoothing algorithm for a nonsmooth optimization problem whose cost function is the sum of three functions including a weakly convex composite function. The proposed algorithm has a single-loop structure…
In the moldable job scheduling problem one has to assign a set of $n$ jobs to $m$ machines, in order to minimize the time it takes to process all jobs. Each job is moldable, so it can be assigned not only to one but any number of the equal…
The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the…
Finding a \emph{single} best solution is the most common objective in combinatorial optimization problems. However, such a single solution may not be applicable to real-world problems as objective functions and constraints are only…