Related papers: Correlated geminal wave function for molecules: an…
In this communication, we present an efficient method for computation of energy and wave function of weakly bound nuclei by the application of supersymmetric quantum mechanics (SSQM) and bound states in continuum (BIC) technique. As a case…
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
Another manifestation of the Aharonov-Bohm effect is introduced to chemistry, in fact to nuclear dynamics and high-resolution molecular spectroscopy. As demonstrated, the overall rotation of a symmetric-top molecule influences the dynamics…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
We have performed Diffusion Quantum Monte Carlo simulations of Li clusters showing that Resonating-Valence-Bond (RVB) pairing correlations between electrons provide a substantial contribution to the cohesive energy. The RVB effects are…
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow…
We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…
We construct a family of simple fermionic projected entangled pair states (fPEPS) on the square lattice with bond dimension $D=3$ which are exactly hole-doped resonating valence bond (RVB) wavefunctions with short-range singlet bonds. Under…
We report the first study of restoration of rotational symmetry and fluctuations of the quadrupole deformation in the framework of relativistic mean-field models. A model is developed which uses the generator coordinate method to perform…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
We propose a new variational method for treating short-range repulsion of bare nuclear force for nuclei in antisymmetrized molecular dynamics (AMD). In AMD, the short-range correlation is described in terms of large imaginary centroids of…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
In this article we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on previous work [J. Chem. Phys. 141, 214110…
Parameter estimation on gravitational wave signals from compact binary coalescence (CBC) requires the evaluation of computationally intensive waveform models, typically the bottleneck in the analysis. This cost will increase further as low…
We study a particle on a ring in presence of various dissipative environments. We develop and solve a variational scheme assuming low frequency dominance. Our solution produces a renormalization group (RG) transformation to all orders in…