Related papers: Robust Mixing for Ab-Initio Quantum Mechanical Cal…
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
Quantum algorithms for combinatorial optimization typically encode constraints as soft penalties within the objective function, which can reduce efficiency and scalability compared to state-of-the-art classical methods that instead exploit…
In this paper, we develop two parameter-robust numerical algorithms for Biot model and applied the algorithms in brain edema simulations. By introducing an intermediate variable, we derive a multiphysics reformulation of the Biot model.…
In this article we describe a stable partitioned algorithm that overcomes the added mass instability arising in fluid-structure interactions of light rigid bodies and inviscid compressible flow. The new algorithm is stable even for bodies…
We study the effective time evolution of a large quantum system consisting of a mixture of different species of identical bosons in interaction. If the system is initially prepared so as to exhibit condensation in each component, we prove…
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…
Motivated by the occurrence of "shattering" mass-loss observed in purely continuous fragmentation models, this work concerns the development and the mathematical analysis of a new class of hybrid discrete--continuous fragmentation models.…
We consider three different approaches to analyze the quantum mechanical problems in multi-well potentials: i) the standard matrix diagonalization technique in the basis sets of harmonic oscillator eigenfunctions or plain waves; ii) the…
In this paper, we propose a primal-dual splitting algorithm for a broad class of structured composite monotone inclusions that involve finitely many set-valued operators, compositions of set-valued operators with bounded linear operators,…
Robust and reliable method for reconstructing quasi-distributions of integrated intensities of twin beams generated in spontaneous parametric down-conversion and entangled in photon numbers is suggested. It utilizes the first and second…
Optimizing deformation energies over a mesh, in two or three dimensions, is a common and critical problem in physical simulation and geometry processing. We present three new improvements to the state of the art: a barrier-aware line-search…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
Quantum chemistry is a promising application in the era of quantum computing since the unique effects of quantum mechanics that take exponential growing resources to simulate classically are controllable on quantum computers. Fermionic…
In this note, we consider the problem of robust learning mixtures of linear regressions. We connect mixtures of linear regressions and mixtures of Gaussians with a simple thresholding, so that a quasi-polynomial time algorithm can be…
We introduce a new Partition of Unity Method for the numerical homogenization of elliptic partial differential equations with arbitrarily rough coefficients. We do not restrict to a particular ansatz space or the existence of a finite…
A high-order accurate adjoint-based optimization framework is presented for unsteady multiphysics problems. The fully discrete adjoint solver relies on the high-order, linearly stable, partitioned solver introduced in [1], where different…
We present a new variant of the quantum adversary method. All adversary methods give lower bounds on the quantum query complexity of a function by bounding the change of a progress function caused by one query. All previous variants…