Related papers: Flexible DMRG-based framework for anharmonic vibra…
In a recent Letter [Phys. Rev. Lett. 88, 256403(2002), cond-mat/0109158] Cazalilla and Marston proposed a time-dependent density- matrix renormalization group (TdDMRG) algorithm for the accurate evaluation of out-of-equilibrium properties…
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…
For a given quantum impurity model, Wilson's numerical renormalization group (NRG) naturally defines a NRG Hamiltonian whose exact eigenstates and eigenenergies are obtainable. We give exact expressions for the free energy, static, as well…
A hybrid approach to nonequilibrium dynamics of quantum impurity systems is presented. The numerical renormalization group serves as a means to generate a suitable low-energy Hamiltonian, allowing for an accurate evaluation of the real-time…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We discuss a symmetry-adapted algebraic (or vibron) model for molecular spectroscopy. The model is formulated in terms of tensor operators under the molecular point group. In this way, we have identified interactions that are absent in…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
Variational multiscale (VMS) methods offer a robust framework for handling under-resolved flow scales without resorting to problem-specific turbulence models. Here, we propose and assess a dynamic, term-by-term VMS stabilized formulation…
We develop a variant of the density matrix renormalization group (DMRG) algorithm for two-dimensional cylinders that uses a real space representation along the cylinder and a momentum space representation in the perpendicular direction. The…
Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density matrix…
We present divERGe, an open source, high-performance C/C++/Python library for functional renormalization group (FRG) calculations on lattice fermions. The versatile model interface is tailored to real materials applications and seamlessly…
We consider a variational problem for the two-dimensional (2D) Heisenberg and XY models, using a trial state which is constructed as a 2D product of local weights. Variational energy is calculated by use of the the corner transfer matrix…
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular…
For quantum spin models defined on a two-dimensional lattice, we look for the best numbering of the lattice sites (a layout) that, at fixed bond dimension and other parameters of the density matrix renormalization group (DMRG) algorithm,…
Density Matrix Renormalization Group (DMRG) and its extensions in the form of Matrix Product States (MPS) are arguably the choice for the study of one dimensional quantum systems in the last three decades. However, due to the limited…
The density matrix renormalization group (DMRG) method and its applications to finite temperatures and two-dimensional systems are reviewed. The basic idea of the original DMRG method, which allows precise study of the ground state…
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method…
We present two new analytic formulations of the Density Matrix Renormalization Group Method. In these formulations we combine the block renormalization group (BRG) procedure with Variational and Fokker-Planck methods. The BRG method is used…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…