Related papers: Accelerating $GW$-Based Energy Level Alignment Cal…
This paper considers flow problems in multiscale heterogeneous porous media. The multiscale nature of the modeled process significantly complicates numerical simulations due to the need to compute huge and ill-conditioned sparse matrices,…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Radiation symmetry evaluation is critical to the laser driven Inertial Confinement Fusion (ICF), which is usually done by solving a view-factor equation model. The model is nonlinear, and the number of equations can be very large when the…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Molecular excitations in the liquid-phase environment are renormalized by the surrounding solvent molecules. Herein, we employ the GW approximation to investigate the solvation effects on the ionization energy of phenol in various solvent…
Laguerre tessellations of macromolecules capture properties such as molecular interface surfaces, volumes and cavities. Explicit solvent molecular dynamics simulations of a macromolecule are slow as the number of solvent atoms considered…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
In this paper, we combine discrete empirical interpolation techniques, global mode decomposition methods, and local multiscale methods, such as the Generalized Multiscale Finite Element Method (GMsFEM), to reduce the computational…
The impact of electronic correlation in nanoscale junctions, e.g. formed by single molecules, is analyzed using the single-impurity Anderson model. Numerically exact Quantum Monte Carlo calculations are performed to map out the orbital…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
This paper presents a novel intersection-based remapping method for isoparametric curvilinear meshes within the indirect arbitrary Lagrangian-Eulerian (ALE) framework, addressing the challenges of transferring physical quantities between…
In the present work, a rate-dependent cohesive zone model for the fracture of polymeric interfaces is presented. Inverse calibration of parameters for such complex models through trial and error is computationally tedious due to the large…
Simulations of single- and multi-species compressible flows with shock waves and discontinuities are conducted using a weighted compact nonlinear scheme (WCNS) with a newly developed sixth order localized dissipative interpolation. In…
Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…
Predicting the ground-state 3D molecular conformations from 2D molecular graphs is critical in computational chemistry due to its profound impact on molecular properties. Deep learning (DL) approaches have recently emerged as promising…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
During design optimization, a smooth description of the geometry is important, especially for problems that are sensitive to the way interfaces are resolved, e.g., wave propagation or fluid-structure interaction. A levelset description of…
We extend thresholding methods for numerical realization of mean curvature flow on obstacles to the anisotropic setting where interfacial energy depends on the orientation of the interface. This type of schemes treats the interface…