Related papers: Automatic State Interaction with Large Localized A…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
This paper considers the scattering of a time-harmonic acoustic plane wave by an elastic body with an unbounded periodic surface. The original problem can be confined to the analysis of the fields in one periodic cell. With the help of the…
The active Phase-Field-Crystal (aPFC) model combines elements of the Toner-Tu theory for self-propelled particles and the classical Phase-Field-Crystal (PFC) model that describes the transition between liquid to crystalline phases. In the…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb-Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including…
We consider a system of fermions with local interactions on a lattice (Hubbard model) and apply a novel extension of the Laplace's method (saddle-point approximation) for evaluating the corresponding partition function. There, we introduce…
Co-prime arrays with compressed inter-element spacing (CACIS) is one of the generalizations of the co-prime array. The inter-element spacing can be varied in this case. The prototype co-prime arrays and nested arrays are a special case of…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the…
We investigate the zero-temperature metal-insulator transition in a one-dimensional two-component Fermi gas in the presence of a quasi-periodic potential resulting from the superposition of two optical lattices of equal intensity but…
By direct numerical simulation of the time-dependent Gross-Pitaevskii equation using the split-step Fourier spectral method we study different aspects of the localization of a cigar-shaped interacting binary (two-component) Bose-Einstein…
Active subspace (AS) methods are a valuable tool for understanding the relationship between the inputs and outputs of a Physics simulation. In this paper, an elegant generalization of the traditional ASM is developed to assess the…
The wavefunction method provides us with a useful tool to describe electron correlations in solids at the ground state. In this paper we review the recent development of the momentum-dependent local ansatz wavefunction (MLA). It is…
We study ground-state properties of interacting two-component boson gases in a one-dimensional harmonic trap by using the exact numerical diagonalization method. Based on numerical solutions of many-body Hamiltonians, we calculate the…
We introduce an efficient stochastic interacting particle-field (SIPF) algorithm with no history dependence for computing aggregation patterns and near singular solutions of parabolic-parabolic Keller-Segel (KS) chemotaxis system in three…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Exact diagonalization expansions of Bose or Fermi gases with contact interactions converge very slowly due to a non-analytic cusp in the wave function. Here we develop a transcorrelated approach where the cusp is treated exactly and folded…
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…