相关论文: Global Optimization by Adiabatic Switching
We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…
We propose a method to optimize the multi-Slater determinants of the antisymmetrized molecular dynamics (AMD) in the linear combination form and apply it to the neutron-rich $^{10}$Be nucleus. The individual Slater determinants and their…
We consider a composite open quantum system consisting of a fast subsystem coupled to a slow one. Using the time-scale separation, we develop an adiabatic elimination technique to derive at any order the reduced model describing the slow…
Determination of \emph{optimal} arrangements of $N$ particles on a sphere is a well-known problem in physics. A famous example of such is the Thomson problem of finding equilibrium configurations of electrical charges on a sphere. More…
The Chain-of-states(CoS) methods like nudge elastic band(NEB) method can be used to determine the minimum energy path (MEP) and transition state (TS) between two end local minima. However, the CoS methods are inefficient for difficult cases…
Adiabatic quantum computation employs a slow change of a time-dependent control function (or functions) to interpolate between an initial and final Hamiltonian, which helps to keep the system in the instantaneous ground state. When the…
Rapid development of universal machine learning potentials (uMLPs) and expansion of training data sets are reshaping the state of the art in atomistic simulation, highlighting the need for concurrent systematic benchmarking of their…
We enumerate and classify all stationary logarithmic configurations of d+2 points on the unit (d-1)-sphere in d-dimensions. In particular, we show that the logarithmic energy attains its relative minima at configurations that consist of two…
We develop and analyze Riemannian optimization methods for computing ground states of rotating multicomponent Bose-Einstein condensates, defined as minimizers of the Gross-Pitaevskii energy functional. To resolve the non-uniqueness of…
Structural and static properties of a classical two-dimensional (2D) system consisting of a finite number of charged particles which are laterally confined by a parabolic potential are investigated by Monte Carlo (MC) simulations and the…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…
We discuss quantum field theories with global $SU(N)$ and $O(N)$ symmetries for which the temporal direction is compactified on a circle of size $L$ with periodicity of fields up to a global symmetry transformation, i.e. twisted boundary…
We investigate the ground states of the one-dimensional nonlinear Schr\"odinger equation with a defect located at a fixed point. The nonlinearity is focusing and consists of a subcritical power. The notion of ground state can be defined in…
This paper presents a particle-based optimization method designed for addressing minimization problems with equality constraints, particularly in cases where the loss function exhibits non-differentiability or non-convexity. The proposed…
The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy…
Optimisation problems, which appear in numerous fields of science and industry, are challenging to solve even with modern supercomputers. Many such problems can be mapped onto ground-state searches of spin Hamiltonians, implemented on…
We consider the standard optimistic bilevel optimization problem, in particular upper- and lower-level constraints can be coupled. By means of the lower-level value function, the problem is transformed into a single-level optimization…
We explore the role of entanglement in adiabatic quantum optimization by performing approximate simulations of the real-time evolution of a quantum system while limiting the amount of entanglement. To classically simulate the time evolution…
We model the bang-bang optimization protocol as a shortcut to adiabaticity in the ground-state preparation of an ion-trap-based quantum simulator. Compared to a locally adiabatic evolution, the bang-bang protocol produces a somewhat lower…
A new strategy for global geometry optimization of clusters is presented. Important features are a restriction of search space to favorable nearest-neighbor distance ranges, a suitable cluster growth representation with diminished…