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We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
Controlled Lagrangian and matching techniques are developed for the stabilization of relative equilibria and equilibria of discrete mechanical systems with symmetry as well as broken symmetry. Interesting new phenomena arise in the…
Certain energy-conservative Galerkin discretizations for nonlinear dispersive wave equations have revealed an unusual convergence behavior: optimal convergence is attained when continuous Lagrange finite element spaces of odd polynomial…
The theory of Wasserstein gradient flows in the space of probability measures has made an enormous progress over the last twenty years. It constitutes a unified and powerful framework in the study of dissipative partial differential…
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
We introduce and systematically investigate a novel approach combining the Uhlmann gauge bundle with Density Matrix Renormalization Group (DMRG) and Matrix Product State (MPS) techniques to enhance the representation and preservation of…
In the study of the electronic structure of heavy atoms, relativistic effects cannot be neglected and the Dirac operator naturally appears in place of the Schr\"odinger operator, raising a number of additional difficulties. The complexity…
The pure traction problem of elasticity appears frequently in engineering applications, and its complexity stems from the fact that its solution is unique only up to (infinitesimal) rigid body motions. When finite elements are employed to…
A lattice Boltzmann method (LBM) with enhanced stability and accuracy is presented for various Hermite tensor-based lattice structures. The collision operator relies on a regularization step, which is here improved through a recursive…
A new computational algorithm, the discrete singular convolution (DSC), is introduced for computational electromagnetics. The basic philosophy behind the DSC algorithm for the approximation of functions and their derivatives is studied.…
The energy shaping method, Controlled Lagrangian, is a well-known approach to stabilize the under-actuated Euler Lagrange (EL) systems. In this approach, to construct a control rule, some nonlinear, nonhomogeneous partial differential…
We apply the higher order tensor renormalization group to two and three dimensional relativistic fermion systems on the lattice. In order to perform a coarse-graining of tensor networks including Grassmann variables, we introduce Grassmann…
A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi…
We develop a regularization of the quantum microcanonical ensemble, called a Gaussian ensemble, which can be used for derivation of the canonical ensemble from microcanonical principles. The derivation differs from the usual methods by…
The present work aims at the application of finite element discretizations to a class of equilibrium problems involving moving constraints. Therefore, a Moreau--Yosida based regularization technique, controlled by a parameter, is discussed…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Understanding natural relative motion trajectories is critical to enable fuel-efficient multi-satellite missions operating in complex environments. This paper studies the problem of computing and efficiently parameterizing satellite…
A new finite element method with discontinuous approximation is introduced for solving second order elliptic problem. Since this method combines the features of both conforming finite element method and discontinuous Galerkin (DG) method,…