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T3NS: three-legged tree tensor network states
Klaas Gunst, Frank Verstraete, Sebastian Wouters +2
We present a new variational tree tensor network state (TTNS) ansatz, the three-legged tree tensor network state (T3NS). Physical tensors are interspersed with branching tensors. P…
Block product density matrix embedding theory for strongly correlated spin systems
Klaas Gunst, Sebastian Wouters, Stijn De Baerdemacker +1
Density matrix embedding theory (DMET) is a relatively new technique for the calculation of strongly correlated systems. Recently, block product DMET (BPDMET) was introduced for th…
Five years of density matrix embedding theory
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Garnet K. -L. Chan
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for qu…
Accurate variational electronic structure calculations with the density matrix renormalization group
Sebastian Wouters
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MP…
Projector quantum Monte Carlo with matrix product states
Sebastian Wouters, Brecht Verstichel, Dimitri Van Neck +1
We marry tensor network states (TNS) and projector quantum Monte Carlo (PMC) to overcome the high computational scaling of TNS and the sign problem of PMC. Using TNS as trial wavef…
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters, Ward Poelmans, Paul W. Ayers +1
The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the…
Linear Response Theory for the Density Matrix Renormalization Group: Efficient Algorithms for Strongly Correlated Excited States
Naoki Nakatani, Sebastian Wouters, Dimitri Van Neck +1
Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [Dorando et al., J. Chem. Phys. 1…
Variational optimization of the 2DM: approaching three-index accuracy using extended cluster constraints
Brecht Verstichel, Ward Poelmans, Stijn De Baerdemacker +2
The reduced density matrix is variationally optimized for the two-dimensional Hubbard model. Exploiting all symmetries present in the system, we have been able to study …
The Thouless theorem for matrix product states and subsequent post-density matrix renormalization group methods
Sebastian Wouters, Naoki Nakatani, Dimitri Van Neck +1
The similarities between Hartree-Fock (HF) theory and the density-matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization o…
Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity
Brecht Verstichel, Helen van Aggelen, Ward Poelmans +2
Using variational density matrix optimization with two- and three-index conditions we study the one-dimensional Hubbard model with periodic boundary conditions at various filling f…
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations
Sebastian Wouters, Peter A. Limacher, Dimitri Van Neck +1
We have implemented the sweep algorithm for the variational optimization of SU(2) x U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and parti…
High-accuracy ab-initio quantum chemistry by means of an SU(2) x U(1) invariant matrix product state Ansatz: the static second hyperpolarizability
Sebastian Wouters, Peter A. Limacher, Dimitri Van Neck +1
We have implemented the single-site density matrix renormalization group algorithm for the variational optimization of SU(2) \times U(1) (spin and particle number) invariant matrix…