Related papers: Renormalized Internally-Contracted Multireference …
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
The in-medium similarity renormalization group (IMSRG) is a popular many-body method used for computations of nuclei. It solves the many-body Schr\"odinger equation through a continuous unitary transformation of the many-body Hamiltonian.…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
We propose an improved tensor renormalization group (TRG) algorithm, the bond-weighted TRG (BTRG). In BTRG, we generalize the conventional TRG by introducing bond weights on the edges of the tensor network. We show that BTRG outperforms the…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
We present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'' to derive an approximation to the relativistic unitary…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
The Density Matrix Renormalization Group (DMRG) algorithm is a powerful tool for solving eigenvalue problems to model quantum systems. DMRG relies on tensor contractions and dense linear algebra to compute properties of condensed matter…
We introduce a non-iterative energy correction, added on top of the rank-reduced coupled-cluster method with single, double, and triple substitutions, that accounts for excitations excluded from the parent triple excitation subspace. The…
The Time Renormalization Group (TRG) is an effective method for accurate calculations of the matter power spectrum at the scale of the first baryonic acoustic oscillations. By using a particular variable transformation in the TRG formalism,…
We present a Monte Carlo method for computing the renormalized coupling constants and the critical exponents within renormalization theory. The scheme, which derives from a variational principle, overcomes critical slowing down, by means of…
We show that the Tensor Renormalization Group (TRG) method can be applied to O(N) spin models, principal chiral models and pure gauge theories (Z2, U(1) and SU(2)) on (hyper) cubic lattices. We explain that contrarily to some common belief,…
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure is vital, and we propose a workflow wherein we use…
We present the formulation and implementation of the integral- and intermediate-screened coupled-cluster method (ISSCC). The IISCC method gives a simple and rigorous integral and intermediate screening (IIS) of the coupled-cluster method…
It is argued that cluster methods provide a viable alternative to Wilson's momentum shell integration technique at the early stage of renormalization in the field-theoretic models with strongly coupled fields because these methods allow for…
We reformulate the density matrix renormalization group method (DMRG) in terms of a single block, instead of the standard left and right blocks used in the construction of the superblock. This version of the DMRG, which we call the puncture…