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The non-perturbative {\it ab initio} calculations of infinite nuclear matter using In-Medium Similarity Renormalization Group (IMSRG) method is developed in this work, which enables calculations with chiral two and three-nucleon forces at…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)] is a CI-like multireference (MR) second-order perturbation…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
In the numerical analysis of strongly correlated quantum lattice models one of the leading algorithms developed to balance the size of the effective Hilbert space and the accuracy of the simulation is the density matrix renormalization…
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…
The resummed thermodynamics of ${\cal N}=4$ supersymmetric Yang-Mills theory in four space-time dimensions ($\text{SYM}_{4,4}$) has been calculated previously to two loop order within hard thermal loop perturbation theory (HTLpt) using the…
The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In…
We benchmark two implementations of the in-medium similarity renormalization group (IMSRG) method, IMSRG(2) and IMSRG(2*), for the low-lying states of a pairing-plus-particle-hole model with varying numbers of fermions. In IMSRG(2), all…
Exploiting symmetries in the numerical renormalization group (NRG) method significantly enhances performance by improving accuracy, increasing computational speed, and optimizing memory efficiency. Published codes focus on continuous…
In this paper, the second in a series of two, we complete the derivation of the lowest-order wave function of a dimensional perturbation theory (DPT) treatment for the N-body quantum-confined system. Taking advantage of the symmetry of the…
We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matrices, without introducing approximations. We use this method…
We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
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…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
Understanding the intricate properties of one-dimensional quantum systems coupled to multiple reservoirs poses a challenge to both analytical approaches and simulation techniques. Fortunately, density matrix renormalization group-based…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
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…