Related papers: Molecular Cluster Perturbation Theory. I. Formalis…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
We derive the $\mathcal{T}$-matrix formalism tailored for numerical analysis of second-harmonic (SH) generation from arbitrarily shaped particles made of centrosymmetric optical materials. First, the transfer matrix of a single particle is…
These lecture notes provide an introduction to quantum cluster methods for strongly correlated systems. Cluster Perturbation Theory (CPT), the Variational Cluster Approximation (VCA) and Cellular Dynamical Mean Field Theory (CDMFT) are…
The modelling of action potentials from extracellular recordings, or spike sorting, is a rich area of neuroscience research in which latent variable models are often used. Two such models, Overfitted Finite Mixture models (OFMs) and…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order…
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…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
An algorithm, based on numerical description of the terms of many-body perturbation theory (Goldstone diagrams), is presented. The algorithm allows the use of the same piece of computer code to evaluate any particular diagram in any…
We report an approximate, non-trivial mapping of angular (linear) momentum in gravitational waves obtained from numerical relativity (NR) and adiabatic point-particle black hole perturbation theory (BHPT) in the comparable mass regime for…
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital space Variational Monte Carlo (VMC). Although the…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small…
The perturbation theory for critical points of causal variational principles is developed. We first analyze the class of perturbations obtained by multiplying the universal measure by a weight function and taking the push-forward under a…
In a previous paper we introduced a new method for simulating collisional gravitational $N$-body systems with linear time scaling on $N$, based on the Multi-Particle Collision (MPC) approach. This allows us to simulate globular clusters…
Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the Nuclear-Electronic Orbital theory [Phys. Chem. Chem. Phys. 20,…
The iteration dynamics of the coupled cluster equations exhibits a synergistic relationship among the cluster amplitudes. The iteration scheme may be viewed as a multivariate discrete-time propagation of nonlinearly coupled equations, which…
We introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (MKCT) with the density matrix renormalization group (DMRG),…