Related papers: Energy function approximations for differential al…
The Swift-Hohenberg equation as a central nonlinear model in modern physics has a gradient flow structure. Here we introduce fully discrete discontinuous Galerkin (DG) schemes for a class of fourth order gradient flow problems, including…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Neural networks are increasingly recognized as a powerful numerical solution technique for partial differential equations (PDEs) arising in diverse scientific computing domains, including quantum many-body physics. In the context of…
We introduce a family of fourth order two-step methods that preserve the energy function of canonical polynomial Hamiltonian systems. Each method in the family may be viewed as a correction of a linear two-step method, where the correction…
The aim of this work is to present the regularity condition (also known in the literature as structure condition) an integro-differential operator may satisfy in order for the domination principle to hold for (sub-,super-) solutions of…
We consider the task of approximating the ground state energy of two-local quantum Hamiltonians on bounded-degree graphs. Most existing algorithms optimize the energy over the set of product states. Here we describe a family of shallow…
A logarithmic type Harnack inequality is established for the semigroup of solutions to a stochastic differential equation in Hilbert spaces with non-additive noise. As applications, the strong Feller property as well as the entropy-cost…
We present an ab initio stochastic method for calculating thermal properties of a trapped, 1D Bose-gas covering the whole range from weak to strong interactions. Discretization of the problem results in a Bose-Hubbard-like Hamiltonian,…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
Semilinear hyperbolic stochastic partial differential equations (SPDEs) find widespread applications in the natural and engineering sciences. However, the traditional Gaussian setting may prove too restrictive, as phenomena in mathematical…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
The Finitely Extensible Nonlinear Elastic (FENE) dumbbell model is a widely used mathematical model for complex fluids. Direct simulation of the FENE Fokker--Planck equation is computationally challenging due to high dimensionality and…
Applying techniques originally developed for systems lacking a variational structure, we establish conditions for the existence of solutions in systems that possess this property but their energy functional is unbounded both lower and…
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree-Fock (HF) and Kohn-Sham (KS) states as analytical functions of the external potential, $\Delta v$, and of the interaction strength, $U$. We use this…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
A new Jacobian approximation is developed for use in quasi-Newton methods for solving systems of nonlinear equations. The new hypersecant Jacobian approximation is intended for the special case where the evaluation of the functions whose…
We present a numerical scheme for approximating the incompressible Navier-Stokes equations based on an auxiliary variable associated with the total system energy. By introducing a dynamic equation for the auxiliary variable and…
In this paper we discuss energy conservation issues related to the numerical solution of the nonlinear wave equation, when a Fourier expansion is considered for the space discretization. The obtained semi-discrete problem is then solved in…
Stochastic differential equations (SDEs) and the Kolmogorov partial differential equations (PDEs) associated to them have been widely used in models from engineering, finance, and the natural sciences. In particular, SDEs and Kolmogorov…
It has been previously proven that the Kohn-Sham kinetic energy functional scales homogeneusly under generalized coordinate scaling, in a way that is obeyed by the von Weiz\"acker functional, but seems to be in contradiction with the…