Related papers: Regularized relativistic corrections for polyelect…
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…
We introduce a simple procedure to integrate differential forms with arbitrary holomorphic poles on Riemann surfaces. It gives rise to an intrinsic regularization of such singular integrals in terms of the underlying conformal geometry.…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…
We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
We introduce a derivative-free computational framework for approximating solutions to nonlinear PDE-constrained inverse problems. The aim is to merge ideas from iterative regularization with ensemble Kalman methods from Bayesian inference…
We introduce a hybrid approach to applying the density matrix renormalization group (DMRG) to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set along the remaining two directions. This…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…
Recently, sparsity-based algorithms are proposed for super-resolution spectrum estimation. However, to achieve adequately high resolution in real-world signal analysis, the dictionary atoms have to be close to each other in frequency,…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
In several preceding studies, the explicitly covariant formulation of light front dynamics was developed and applied to many observables. In the present study we show how in this approach the renormalization procedure for the first…
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions…
The matching between Schrodinger Functional renormalization schemes and conventional perturbative schemes is usually done using an intermediate lattice scheme. We propose to do the matching directly. This requires the perturbative…
The rigorous solution to the grating diffraction problem is a cornerstone step in many scientific fields and industrial applications ranging from the study of the fundamental properties of metasurfaces to the simulation of photolithography…
In these lecture notes, we present a pedagogical review of a number of related {\it numerically exact} approaches to quantum many-body problems. In particular, we focus on methods based on the exact diagonalization of the Hamiltonian matrix…
The relativistic corrections for the Dirac-Coulomb system are derived through the method of non-relativistic expansion. By expanding the large and small components of the Dirac wave function and the energy eigenvalues in terms of the square…
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…