Related papers: Assessing the Global Natural Orbital Functional Ap…
Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…
State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schr\"odinger equation. By far the most common property used to assess accuracy has been the total…
Violent astrophysical events, including core-collapse supernovae and binary neutron star mergers, can result in rotating neutron stars with diverse degrees of differential rotation. Oscillation modes of these neutron stars could be excited…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
Quantum chemistry is a key target for quantum computing, but benchmarking quantum algorithms for large molecular systems remains challenging due to the lack of exactly solvable yet structurally realistic models. In particular, molecular…
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…
Nonrelativistic conformal groups, indexed by l=N/2, are analyzed. Under the assumption that the "mass" parametrizing the central extension is nonvanishing the coadjoint orbits are classified and described in terms of convenient variables.…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Using a recent, novel Hamiltonian formulation of the gravitational interaction of spinning binaries, we extend the Effective One Body (EOB) description of the dynamics of two spinning black holes to next-to-leading order (NLO) in the…
We report on the possibilities of using the method of normal fundamental systems for solving some problems of oscillation theory. Large elastic dynamical systems with continuous and discrete parameters are considered, which have many…
Electromagnetic and gravitational-wave signals from neutron stars are shaped by rapid rotation and strong magnetic fields. Determining these properties is essential to interpret such signals, but current measurements are limited: rotation…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
Nuclear mass autocorrelations are investigated as a function of the number of nucleons. The fluctuating part of these autocorrelations is modeled by a parameter free model in which the nucleons are confined in a rigid sphere. Explicit…
We develop the foundations of an effective-one-body (EOB) model for eccentric binary coalescences that includes the conservative dynamics, radiation reaction, and gravitational waveform modes from the inspiral and the merger-ringdown…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…