Related papers: Double Time Window Targeting Technique: Real time …
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…
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure…
We study the policy evaluation problem in multi-agent reinforcement learning (MARL) over directed communication networks, where agents cooperate with each other to explore an unknown environment and accomplish a specific task. We propose a…
The quest to understand the nature of superconductivity in cuprates has spotlighted the pair density wave (PDW) -- a superconducting state characterized by a spatially modulated order parameter. Despite significant advances in understanding…
Embodying the principle of simulation intelligence, digital twin (DT) systems construct and maintain a high-fidelity virtual model of a physical system. This paper focuses on ray tracing (RT), which is widely seen as an enabling technology…
We present an efficient stochastic algorithm for the recently introduced perturbative density matrix renormalization group (p-DMRG) method for large active spaces. The stochastic implementation bypasses the computational bottleneck involved…
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…
Ultrafast irradiation of correlated electronic systems triggers complex dynamics involving quasi-particle excitations, doublons, charge carriers, and spin fluctuations. To describe these effects, we develop an efficient non-equilibrium…
Using the dynamical mean-field theory (DMFT) as a `booster-rocket', the functional renormalization group (fRG) can be upgraded from a weak-coupling method to a powerful computation tool for strongly interacting fermion systems. The strong…
The density matrix renormalization group (DMRG) has been extended to study quantum phase transitions on random graphs of fixed connectivity. As a relevant example, we have analysed the random Ising model in a transverse field. If the…
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…
Density Matrix Renormalization Group (DMRG) or Matrix Product States (MPS) are widely acknowledged as highly effective and accurate methods for solving one-dimensional quantum many-body systems. However, the direct application of DMRG to…
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…
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 have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as active space solver [Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104…
The Dynamic Vehicle Routing Problem with Time Windows (DVRPTW) is an extension of the well-known Vehicle Routing Problem (VRP), which takes into account the dynamic nature of the problem. This aspect requires the vehicle routes to be…
Accurate energy time-series forecasting is crucial for ensuring grid stability and promoting the integration of renewable energy, yet it faces significant challenges from complex temporal dependencies and the heterogeneity of multi-source…
In this work, a multirate in time approach resolving the different time scales of a convection-dominated transport and coupled fluid flow is developed and studied in view of goal-oriented error control by means of the Dual Weighted Residual…
Long-term prediction of multivariate time series is still an important but challenging problem. The key to solve this problem is to capture the spatial correlations at the same time, the spatio-temporal relationships at different times and…
We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of PPP system within an extended Hubbard model. Model parameters are determined by comparing the existing results for interacting…