Research Proposal

Title: Application of artificial intelligence (AI) for solving global optimization problems in physics

Global Optimization refers to a collection of algorithms used to statistically sample a space of

parameters or variables to optimize a system, but also often used to sample a huge space for
information. It deals with problems in which a best solution can be represented as a point in an n -
dimensional space.

Many physical systems, whether quantum mechanical or classical ones, impose great
difficulty for traditional nonlinear programming techniques. For example, the ground states of the
many-body quantum systems, which are treated via the well-known density functional theory (DFT),
require tremendous computational cost to obtain. In the field of molecular dynamics (MD),
generation of the force fields for a particular atom-species specific system usually requires globally
optimization of a large set of free parameters. Generally speaking, realistic physical systems evolve
according to prescripts sets of physical laws written in completely known form. Solving them, either
analytically or numerically, allows us to predict, understand and manipulate the systems for
application purposes. Many physical problems that bears practical significance, such as solving the
fundamental equations governing a many-body system of a cluster interacting with external
perturbations, predicting the ground state structures of a multi-atom type cluster, generating force
fields for applications in molecular dynamics, designing optimal system parameters for experimental
set up, etc., can be classified as a major class in numerical analysis known as global optimization
problem. For example, solving for the ground state solution of a many-body quantum system
governed by the Schrodinger equation amounts to minimizing a trial solution such that the objective
function quantifying the error of the solution for the Schrodinger equation is globally minimized. In
practice, many realistic physics problems, despite being governed by known laws and equations,
cannot be practically solved using conventional approaches (analytical, semi-empirical). Nor they can
be solved using well-known computational approaches such as SCF (self-consistency field) method or
Monte Carlo approaches, such as that discussed in the classic textbook on computational physics by
Thijssen [2]. This class of computational problems is known as NP-hard problems [3]. It turns out that
conventional optimization techniques have difficulties in dealing with global optimization problems
encountered in many branches in physics due their inherent nature of being NP-hard.

It is a well-known fact that globally optimization algorithms, especially when applied to NP-
hard problem, often plagued by unwanted trapping in local minima in the solution space which are
generally complicated. In the recent years, many nonstandard algorithms for global optimization
problems have been developed to provide efficient, effective and robust ways that can reach high
quality solution with low computational cost. Such development has provided practical solvers for
global optimization problems, called metaheuristics. The structures of metaheuristics are mainly
based on simulating nature and artificial intelligence (AI) tools. Many ready-to-use AI-based global
optimization tools exist and openly available. A non-exhausting list include those provided by
MatLab [4], OPTI toolbox [5], NOMAD [6], Dakota [7], TensorFlow [8], ASE [9] and many more. The
webpage, Neural Network and Deep Learning [10] is cited as a relevant source of reference to learn
about AI and deep learning. These global optimization tools can be applied to conveniently solve
many complex NP-hard problems in theoretical physics which are otherwise cannot (or impractical)
be solved by conventional approaches. Three NP-hard problems that are being considered by this
proposal, namely, (i) Identifying the ground state structures of a cluster made up of 𝑁 atoms,
composed of multi-type of chemical species in the potential energy surface of the cluster [14]; (ii)
Predicting the geometric shape of clusters interacting with electromagnetic radiation in an
absorption-curve measurement based on Generalize MIE theory [11,12] (iii) The obtain the ground
state solution in the Hubbard model, or its extended versions [13]. This proposal proposes to apply
AI-based global minimization algorithm available in existing packages to solve at least one of these
three NP-hard problems.

This proposed research project is to be separated into two sections. The first section
comprises of building up the necessary computational tools, both hardware and software, for solving
the mentioned physics problems. A generic global optimization problem in physics largely involve
two different independent parts, namely, the ‘optimization’ part and the ‘physics’ part. In the
physics part, problems that are to be solved is coded in a numerically computable form. The ‘physics’
part is known as the ‘objective function’ in the context of global optimization algorithm. The search
for the optimal set of parameters that correspond to the ‘ground state solution’ of the physics
problem is comprehensively embedded in the objective function. The ‘optimization’ part comprises
of the global optimization algorithms that are capable of intelligently searching the solution space of
the physics problem by generating a set of relevant parameters in such a manner that would, in an
ideal scenario, leads to the arrival at the global minimum of the objective function. In the project
proposed here, the global optimizers are to be adopted from the above-mentioned sources, e.g.,
Dakota, NOMAD, Tensorflow etc. Three types of physics optimizers are to be attempted if possible,
namely, (i) Generalize MIE theory for predicting geometric shape of clusters interacting with
electromagnetic radiation in an absorption-curve measurement [11,12], (ii) Energy calculators made
up of DFT, MD or DFTB (density functional theory) for predicting the ground state structures of
multi-atom type clusters, (iii) Extended Hubburd model by Lee [13]. The main actively for this section
of the research proposal is to create a generic application interface (API) that stiches together the
‘objective function’ and the ‘optimizers’.

The second section of the proposal involves the application of the API developed in the first
stage for obtaining insight and investigating the solutions of the NP-hard physics problems
embedded in the objective functions.

Reference:

[1] https://www.igi-global.com/dictionary/ideas-statistical-mechanics/12247]

[2] Jos Thijssen, Computational Physics (2nd Edition) 2007, Cambridge University Press.

[3] https://en.wikipedia.org/wiki/NP-hardness

[4] https://ww2.mathworks.cn/help/gads/index.html

[5] https://www.inverseproblem.co.nz/OPTI/index.php/Main/HomePage

[6] https://www.gerad.ca/nomad/

[7] https://dakota.sandia.gov/

[8] https://www.tensorflow.org/

[9] https://wiki.fysik.dtu.dk/ase/

[10] http://neuralnetworksanddeeplearning.com/
[11] James A.Lock, Gérard Gouesbet, Generalized Lorenz–Mie theory and applications, Journal of
Quantitative Spectroscopy and Radiative Transfer, 110, pp. 800-807, (2009).

[12] Yu-lin Xu's Fortran source codes for calculation of radiative scattering by aggregated particles in
both fixed and random orientations for homogeneous spheres, core-mantle and for ensembles of
variously shaped (meaning rotationally symmetric) particles are freely available at
https://scattport.org/index.php/light-scattering-software/multiple-particle-scattering/135-gmm-
generalized-multiparticle-mie-solution.

[13] B. S. Lee, T. L. Yoon, R. Abd-Shukor, Theory of d-wave high temperature superconductivity in the
cuprates involving non-linear lattice modes, Journal of Superconductivity and Novel Magnetism
(2017) (20 pages). DOI 10.1007/s10948-017-4087-4. URL
https://link.springer.com/article/10.1007%2Fs10948-017-4087-4

[14] http://www2.fizik.usm.my/webpage/theory/comphy/research/cluster/cluster.html