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In this work the determination of low-energy bound states in Quantum Chromodynamics is recast so that it is linked to a weak-coupling problem. This allows one to approach the solution with the same techniques which solve Quantum…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this reason, and due to their algorithmic simplicity, force-based…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
A new method for finding electronic structure and wavefunctions of electrons in quasiperiodic potential is introduced. To obtain results it uses slightly modified Schrodinger equation in spaces of dimensionality higher than physical space.…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
We study the exchange coupling in small Wigner crystals confined to one-dimensional space. In particular we concentrate on the simplest nontrivial case of two electrons in a box potential and calculate analytically the energy splitting…
Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
We propose an energy-optimized invariant energy quadratization method to solve the gradient flow models in this paper, which requires only one linear energy-optimized step to correct the auxiliary variables on each time step. In addition to…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
In the QCD-inspired potential model where the quark-antiquark interaction consists of the usual one-gluon-exchange and the mixture of long-range scalar and vector linear confining potentials with the lowest order relativistic correction, we…
In this paper, we propose a multiphysics finite element method for a nonlinear poroelasticity model. To better describe the processes of deformation and diffusion, we firstly reformulate the nonlinear fluid-solid coupling problem into a…
We perform extensive simulations of the two-dimensional cavity-coupled electron gas in a modulating potential as a minimal model for cavity quantum materials. These simulations are enabled by a newly developed quantum-electrodynamical (QED)…
We explore the quasiparticle model at finite chemical potential related to Ru-Keng Su's distinguished contributions to the topic. Besides, we discuss recent developments in the model, and in particular, one argues that the effective mass of…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
In this work, we derive a reliable and efficient residual-typed error estimator for the finite element approximation of a 2d cathodic protection problem governed by a steady-state diffusion equation with a nonlinear boundary condition. We…
We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. A series of such optical tilings, related by scale transformations, is obtained for a series of specific values of the chemical…