相关论文: Relativistic Cholesky-decomposed density matrix MP…

We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of…

A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…

Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in computational materials science. Here, we evaluate the…

Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified $O(N^3)$-scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs…

We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…

The modified Cholesky decomposition is commonly used for precision matrix estimation given a specified order of random variables. However, the order of variables is often not available or cannot be pre-determined. In this work, we propose…

We present an efficient implementation of ground and excited state CCSD gradients based on Cholesky-decomposed electron repulsion integrals. Cholesky decomposition, like density-fitting, is an inner projection method, and thus similar…

We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabilities in systems with significant relativistic and…

The use of two low cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second order M{\o}ller-Plesset perturbation theory (SCS-MP2) was reparameterized for the…

We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…

We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…

Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…

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…

We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is…

Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…

A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional.…

Large kernel systems are prone to be ill-conditioned. Pivoted Cholesky decomposition (PCD) render a stable and efficient solution to the systems without a perturbation of regularization. This paper proposes a new PCD algorithm by tuning…

A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…

We study the performance of spin-component-scaled second-order M{\o}ller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive energy of 12 simple, three-dimensional, covalent and ionic…