Related papers: Coupled Cluster-Inspired Geminal Wavefunctions
We study the nonlinear wave dynamics of one-dimensional chains of polycatenated rings. These interlocked structures support amplitude-dependent nonlinear wave propagation driven by tensile activation and internal structural flexibility,…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
We present a formulation of the Constrained Path Monte Carlo (CPMC) method for fermions that uses trial wave-functions that include many-body effects. This new formulation allows us to implement a whole family of generalized mean-field…
Downfolding coupled cluster (CC) techniques have recently been introduced into quantum chemistry as a tool for the dimensionality reduction of the many-body quantum problem. As opposed to earlier formulations in physics and chemistry based…
The inference of binary neutron star properties from gravitational-wave observations requires the generation of millions of waveforms, each one spanning about three order of magnitudes in frequency range. Thus, waveform models must be…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
We introduce QERNEL, a foundational neural wavefunction that variationally solves families of parameterized many-electron Hamiltonians and captures their ground states throughout parameter space within a single model. QERNEL combines…
The demand for long and accurate gravitational waveforms is increasing as we prepare for the next generation of detectors and seek to improve current waveform models. However, numerical relativity waveforms, while highly accurate, are often…
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…
We derive many-body single- and multi-reference wave functions for quantum Monte Carlo of periodic systems with an anti-symmetric portion that explicitly integrates over the Brillouin zone of one-particle Bloch states. The wave functions…
Gravitational wave (GW) astronomy has consolidated its role as a new observational window to reveal the properties of compact binaries in the Universe. In particular, the discovery of the first binary neutron star coalescence, GW170817, led…
The paper describes a simple mechanism for superconducting pairing with finite wave vector (Pair Density Wave) which is illustrated with a quasi one-dimensional model. Within this model pair and charge density wave order parameters are…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
The correlated motion of a positron surrounded by electrons is a fundamental many-body problem. We approach this by modeling the momentum density of annihilating electron-positron pairs using the framework of reduced density matrices,…
Understanding superfluidity remains a major goal of condensed matter physics. Here we tackle this challenge utilizing the recently developed Fermionic neural network (FermiNet) wave function Ansatz [D. Pfau et al., Phys. Rev. Res. 2, 033429…
Similarities between quantum systems and analogous systems for classical waves have been used to great effect in the physics community, be it to gain an intuition for quantum systems or to anticipate novel phenomena in classical waves. This…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…