相关论文: Third-order many-body expansion of OSV-MP2 wavefun…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
The atomic third-order open-shell many-body perturbation theory is developed. Special attention is paid to the generation and algebraic analysis of terms of the wave operator and the effective Hamiltonian as well. Making use of…
Solving for the many-body wavefunction represents a significant challenge on both classical and quantum devices because of the exponential scaling of the Hilbert space with system size. While the complexity of the wavefunction can be…
Bayesian optimization (BO) is an efficient and flexible global optimization framework that is applicable to a very wide range of engineering applications. To leverage the capability of the classical BO, many extensions, including…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
We present the derivation, implementation, and analysis of a multiresolution adaptive grid framework for numerical simulations on octree-based 3D block-structured collocated grids with distributed computational architectures. Our approach…
The practical utility of M{\o}ller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularized orbital-optimized MP2 orbitals and scaling of MP3…
We present an extension of our one-body M{\o}ller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Low-dimensional beryllium systems constitute interesting case studies for the test of correlation methods because of the importance of both static and dynamical correlation in the formation of the bond. Aiming to describe the whole…
This paper develops high-order well-balanced (WB) energy stable (ES) finite difference schemes for multi-layer (the number of layers $M\geqslant 2$) shallow water equations (SWEs) on both fixed and adaptive moving meshes, extending our…
In this work we derive a systematic short-range expansion of the many-body wave function. At leading order, the wave function is factorized to a zero-energy $s$-wave correlated pair and spectator particles, while terms that include energy…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
We present a quantitative study of many-body effects including the three-particle level on second-harmonic generation in monolayer MoS$_2$. Our approach combines many-body perturbation theory with time-dependent current-density-functional…
Meson-meson amplitudes are important on their own and also play key roles in analyses of heavy-meson and tau decays. In this work we propose a new phenomenological model suited to all $SU(3)$ mesonic two-body final state interactions up to…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…