相关论文: Externally corrected CCSD with renormalized pertur…
A tensor network renormalization algorithm with global optimization based on the corner transfer matrix is proposed. Since the environment is updated by the corner transfer matrix renormalization group method, the forward-backward iteration…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
Obtaining sub-chemical accuracy (1 kJ mol${}^{-1}$) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. The perturbative triples correction to CCSD, CCSD(T),…
In this paper we continue the study of the truncated conformal space approach to perturbed conformal field theories, this time applied to bulk perturbations and focusing on the leading truncation-dependent corrections to the spectrum. We…
In this paper, we present a novel spectral renormalization exponential integrator method for solving gradient flow problems. Our method is specifically designed to simultaneously satisfy discrete analogues of the energy dissipation laws and…
In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through a treatment that is correct through fifth-order in…
For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we present for the majority of species CCSDT and CCSDT(Q)…
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…
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…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…
We investigate the application of the density-matrix renormalization group (DMRG) algorithm to a one-dimensional harmonic oscillator chain and compare the results with exact solutions, aiming to improve the algorithm efficiency. It has been…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using…
Coupled cluster theory is an attractive tool to solve the quantum many-body problem because its singles and doubles (CCSD) approximation is computationally affordable and yields about 90% of the correlation energy. Capturing the remaining…
We present a method for computing resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address the problem, we shift the computational…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
We introduce a new numerical method for the solution of self-consistent equations in the cluster mean-field theory. The method uses the density matrix renormalization group method to solve the associated cluster problem. We obtain an…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…