Related papers: Arbitrarily Precise Quantum Alchemy
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively…
A formulation of quantum electrodynamics is given that applies to atoms in a strong laser field by perturbation theory in a non-relativistic regime. Dipole approximation is assumed. The dual Dyson series, here discussed by referring it to…
The QCD-coupling is a necessary input in the computation of many observables, and the parametric error on input parameters can be a dominant source of uncertainty. The coupling can be extracted by comparing high order perturbative…
Time-independent quantum response calculations are performed using Tensor cores. This is achieved by mapping density matrix perturbation theory onto the computational structure of a deep neural network. The main computational cost of each…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
A new decomposition of the Dirac structure of nucleon self-energies in the Dirac Brueckner-Hartree-Fock (DBHF) approach is adopted to investigate the equation of state for asymmetric nuclear matter. The effective coupling constants of…
In calculations of heavy-atom molecules with the shape-consistent Relativistic Effective Core Potential (RECP), only valence and some outer-core shells are treated explicitly, the shapes of spinors are smoothed in the atomic core regions…
The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve…
The effect of orbital magnetism on the chemical bonding of lateral, two-dimensional artificial molecules is studied in the case of a 2e double quantum dot (artificial molecular hydrogen). It is found that a perpendicular magnetic field…
The adaptive perturbation chooses a non-standard decomposition. The Hamiltonian becomes a sum of solvable and perturbation parts. We calculate the spectrum using the adaptive perturbation method at the leading-order to compare to numerical…
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…
We compute a certain class of corrections to (specific) screening lengths in strongly coupled nonabelian plasmas using the AdS/CFT correspondence. In this holographic framework, these corrections arise from various higher curvature…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…