Related papers: Block bond-order potential as a convergent moments…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
This paper introduces a reduced-order modeling approach based on finite volume methods for hyperbolic systems, combining Proper Orthogonal Decomposition (POD) with the Discrete Empirical Interpolation Method (DEIM) and Proper Interval…
The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshire potential - the classical zero-temperature limit of the…
We present weak approximations schemes of any order for the Heston model that are obtained by using the method developed by Alfonsi and Bally (2021). This method consists in combining approximation schemes calculated on different random…
Establishing appropriate mathematical models for complex systems in natural phenomena not only helps deepen our understanding of nature but can also be used for state estimation and prediction. However, the extreme complexity of natural…
Superconducting circuits coupled to acoustic waveguides have extended the range of phenomena that can be experimentally studied using tools from quantum optics. In particular giant artificial atoms permit the investigation of systems in…
NVIDIA researchers have pioneered an explicit method, position-based dynamics (PBD), for simulating systems with contact forces, gaining widespread use in computer graphics and animation. While the method yields visually compelling…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long, {\it et al.} [Phys. Rev. B {\bf 68}, 235106 (2003)] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total…
We present numerical calculations of lamellar phases of block copolymers at patterned surfaces. We model symmetric di-block copolymer films forming lamellar phases and the effect of geometrical and chemical surface patterning on the…
Inspired by so-called TVD limiter-based second-order schemes for hyperbolic conservation laws, we develop a second-order accurate numerical method for multi-dimensional aggregation equations. The method allows for simulations to be…
The time integration of semilinear parabolic problems by exponential methods of different kinds is considered. A new algorithm for the implementation of these methods is proposed. The algorithm evaluates the operators required by the…
Reduced-order models (ROMs) are often used to accelerate the simulation of large physical systems. However, traditional ROM techniques, such as those based on proper orthogonal decomposition (POD), often struggle with advection-dominated…
We present a modified Lanczos algorithm to diagonalize lattice Hamiltonians with dramatically reduced memory requirements, {\em without restricting to variational ansatzes}. The lattice of size $N$ is partitioned into two subclusters. At…
Potentials are constructed for the lambda-nucleon interaction in the $^1\text{S}_0$ and $^3\text{S}_1$ channels. These potentials are recovered from scattering phases below the inelastic threshold through Gel'fand-Levitan-Marchenko theory.…
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for…