Related papers: Regularized relativistic corrections for polyelect…
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…
We study variational regularisation methods for inverse problems with imperfect forward operators whose errors can be modelled by order intervals in a partial order of a Banach lattice. We carry out analysis with respect to existence and…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
Scalar relativistic corrections to atomization energies of 1st-and 2nd-row molecules can be rationalized in terms of a simple additive model, linear in changes in atomic s populations. In a sample of 200 first-and second-row molecules, such…
This paper presents a systematic and accurate treatment of the evolution of cosmological perturbations in self-interacting dark matter models, for particles which decoupled from the primordial plasma while relativistic. We provide a…
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a…
An adaptive regularization strategy for stabilizing Newton-like iterations on a coarse mesh is developed in the context of adaptive finite element methods for nonlinear PDE. Existence, uniqueness and approximation properties are known for…
The exact renormalization group approach (ERG) is developed for the case of pure fermionic theories by deriving a Grassmann version of the ERG equation and applying it to the study of fixed point solutions and critical exponents of the…
We derive a differential equation that is regular at the collision of two equal-mass bodies with attractive interaction in the relativistic action-at-a-distance electrodynamics. Our method uses the energy constant related to the…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
Gaussian elimination (GE) is the archetypal direct algorithm for solving linear systems of equations and this has been its primary application for thousands of years. In the last decade, GE has found another major use as an iterative…
Modeling complex systems, like neural networks, simple liquids or flocks of birds, often works in reverse to textbook approaches: given data for which averages and correlations are known, we try to find the parameters of a given model…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schr\"odinger equation. By far the most common property used to assess accuracy has been the total…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Relativistic dipolar to hexadecapolar polarizabilities of the ground state and some excited states of hydrogenic atoms are calculated by using numerically exact energies and wave functions obtained from the Dirac equation with the…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
A widely used electrostatics model in the biomolecular modeling community, the nonlinear Poisson-Boltzmann equation, along with its finite element approximation, are analyzed in this paper. A regularized Poisson-Boltzmann equation is…
A wide variety of (fixed-point) iterative methods for the solution of nonlinear equations (in Hilbert spaces) exists. In many cases, such schemes can be interpreted as iterative local linearization methods, which, as will be shown, can be…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…