Related papers: Efficient multireference perturbation theory witho…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The…
The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by means of a reformulation of the original equilibrium theory in…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This scaling can be achieved when the number of…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
We present a general method for deriving the energy shift of an interacting system of $N$ spinless particles in a finite volume. To this end, we use the nonrelativistic effective field theory (NREFT), and match the pertinent low-energy…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Using the covariant spectator theory (CST), we present two one boson exchange kernels that have been successfully adjusted to fit the 2007 world np data (containing 3788 data) below 350 MeV. One model (which we designate WJC-1) has 27…
In a previous paper, the convergence of the effective field theory approach of Furnstahl, Serot and Tang to the nuclear many-body problem was studied by applying it to selected doubly-magic, and neighboring single-particle and single-hole,…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave…
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally optimizing spinor orbitals and…
Neural quantum states (NQS) provide a flexible and highly expressive parameterization of wave functions for strongly correlated problems in quantum chemistry. Despite rapid advances in network architectures, the evaluation of electronic…
Non-relativistic effective field theories (NREFTs) play a crucial role in various areas of physics, from cold atom experiments to cosmology. In this paper, we present a systematic framework for deriving NREFTs from relativistic theories…
High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…
Accurately describing strongly correlated electrons in systems such as transition metal complexes requires strict adherence to spin symmetry, a feature largely absent in modern neural-network-based variational wavefunctions. This deficiency…