Related papers: Automated selection of the local potential for tra…
We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features…
Atom-atom scattering of bosonic one-dimensional (1D) atoms has been modeled successfully using a zero-range delta-function potential, while that of bosonic 3D atoms has been modeled successfully using Fermi-Huang's regularized s-wave…
For one-dimensional Schroedinger operators with complex-valued potentials, we construct pseudomodes corresponding to large pseudoeigenvalues. Our (non-semi-classical) approach results in substantial progress in achieving optimal conditions…
We present a semidefinite program (SDP) algorithm to find eigenvalues of Schr\"{o}dinger operators within the bootstrap approach to quantum mechanics. The bootstrap approach involves two ingredients: a nonlinear set of constraints on the…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
The generalized pseudospectral method is employed to calculate the bound states of Hulth\'en and Yukawa potentials in quantum mechanics, with special emphases on higher excited states and stronger couplings. Accurate energy eigenvalues,…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…
The Coulomb pseudo-potential $\mu^*$ is extracted by fitting the numerically calculated transition temperature $T_c$ of the Eliashberg-Nambu equation which is extended to incorporate the narrow-band effects, that is, the vertex correction…
We propose a new algorithm---Stochastic Proximal Langevin Algorithm (SPLA)---for sampling from a log concave distribution. Our method is a generalization of the Langevin algorithm to potentials expressed as the sum of one stochastic smooth…
We present in this paper a rather general method for the construction of so-called conditionally exactly solvable potentials. This method is based on algebraic tools known from supersymmetric quantum mechanics. Various families of…
Bound states of the power-law and logarithmic potentials are calculated using a generalized pseudospectral method. The solution of the single-particle Schr\"odinger equation in a nonuniform and optimal spatial discretization offers accurate…
The selective frequency damping (SFD) method is an alternative to classical Newton's method to obtain unstable steady-state solutions of dynamical systems. However this method has two main limitations: it does not converge for arbitrary…
This paper is devoted to the estimation of a vector parametrizing an energy function associated to some "Nearest-Neighbours" Gibbs point process, via the pseudo-likelihood method. We present some convergence results concerning this…
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo (DMC) to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques the…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
We make use of a recently developed method to, not only obtain the exactly known eigenstates and eigenvalues of a number of quasi-exactly solvable Hamiltonians, but also construct a convergent approximation scheme for locating those levels,…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…
This paper concerns the numerical approximation of low-energy eigenstates of the linear random Schr\"odinger operator. Under oscillatory high-amplitude potentials with a sufficient degree of disorder it is known that these eigenstates…