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A recently developed variant of the so-called optimized perturbation theory (OPT), making it perturbatively consistent with renormalization group (RG) properties, RGOPT, was shown to drastically improve its convergence for zero temperature…
The density-matrix renormalization-group (DMRG) algorithm is extended to treat time-dependent problems. The method provides a systematic and robust tool to explore out-of-equilibrium phenomena in quantum many-body systems. We illustrate the…
The observation of fraction quantum Hall states in twisted MoTe2 has sparked a lof of interest in this phenomenon. Most theoretical works to date rely on the brute-force exact diagonalization which is limited to the one partially occupied…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
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…
In earlier work [J. Chem. Phys. 144, 064102 (2016)], we introduced a time-dependent formulation of the second-order N-electron valence perturbation theory (t-NEVPT2) which (i) had a lower computational scaling than the usual…
Ab initio nuclear many-body frameworks require extensive computational resources, especially when targeting heavier nuclei. Importance-truncation (IT) techniques allow to significantly reduce the dimensionality of the problem by neglecting…
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 fields of condensed matter, nuclear structure and molecular…
Numerical renormalization group (NRG) calculations of quantum impurity models, based on a logarithmic discretization in energy of electronic or bosonic Hamiltonians, provide a powerful tool to describe physics involving widely separated…
The pursuit of robustness has recently been a popular topic in reinforcement learning (RL) research, yet the existing methods generally suffer from efficiency issues that obstruct their real-world implementation. In this paper, we introduce…
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…
The symmetrized Density-Matrix-Renormalization-Group (DMRG) method is used to study linear and nonlinear optical properties of Free base porphine and metallo-porphine. Long-range interacting model, namely, Pariser-Parr-Pople (PPP) model is…
Nonlinear second-harmonic magnetic response (M2) was used to characterize an aqueous colloidal solution of dextran-coated magnetite (Fe3O4) nanoparticles. Data analysis with the formalism based on Gilbert-Landau-Lifshitz equation for…
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson…
By using the density matrix renormalization group (DMRG) technique, the incommensurate quantum Frenkel-Kontorova model is investigated numerically. It is found that when the quantum fluctuation is strong enough, the \emph{g}-function…
Perturbation theory (PT) is often used to model statistical observables capturing the translation and rotation-invariant information in cosmological density fields. PT produces higher-order corrections by integration over linear statistics…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…