Related papers: Assessment of various natural orbitals as the basi…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
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…
Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block density matrix renormalization group with effective interactions…
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 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…
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 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…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
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…
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…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also…
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, dynamical…
\textbf{Background} The reach of \textit{ab initio} theory has greatly increased in recent decades. However, predicting the location of the drip lines remains challenging due to uncertainties in nuclear forces and difficulties in describing…
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…
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…
The numerical study of anyonic systems is known to be highly challenging due to their non-bosonic, non-fermionic particle exchange statistics, and with the exception of certain models for which analytical solutions exist, very little is…
The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained…
Expanding and improving the repertoire of numerical methods for studying quantum lattice models is an ongoing focus in many-body physics. While the density matrix renormalization group (DMRG) has been established as a practically useful…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…