Forces in Molecules - MaRDI portal

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A discrete weighted Markov-Bernstein inequality for sequences and polynomials
Comment on: ``A new approach to solve the Schrödinger equation with an anharmonic sextic potential
The first Grushin eigenvalue on Cartesian product domains
Effects of symmetry breaking in finite quantum systems
Electron-Nuclear Wave Functions in Multiphonon Processes
Semirelativistic hamiltonians and the auxiliary field method
Comment on ``PDM Klein-Gordon oscillators in cosmic string spacetime in magnetic and Aharonov-Bohm flux fields within the Kaluza-Klein theory
KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
Aqueous solutions: state of the art in ab initio molecular dynamics
Mini-symposium on automatic differentiation and its applications in the financial industry
Pulay forces in density functional theory for periodic and molecular systems
Applying the virial and Hellmann-Feynman theorems to the generalized q-symmetrized Harper equation
DAMQT: a package for the analysis of electron density in molecules
A consistent description of the relativistic effects and three-body interactions in atomic nuclei
New Method for Treating the Antiferromagnetic Ground State
Uniformly moving antiplane crack in flexoelectric materials
The reaction force. A scalar property to characterize reaction mechanisms
On the number of bound states of point interactions on hyperbolic manifolds
A massively-parallel electronic-structure calculations based on real-space density functional theory
Electric and Magnetic Properties of the Hydrogen Molecule
The auxiliary field method in quantum mechanics
Axial Ratios in Hexagonal Crystals
The truncated Coulomb potential revisited
The rotating harmonic oscillator revisited
Approximate solutions, thermal properties, and superstatistics solutions to Schrödinger equation
Efficient first-principles calculations of the electronic structure of periodic systems
Concurrent quantum/continuum coupling analysis of nanostructures
The stability of a wavefunction under a perturbation
Thermal effect for the mesoscopic LC circuits including complicated coupling by virtue of GHFT
Nonlinear ‘‘self-interaction’’ Hamiltonians of the form H (0)+λ〈r p〉 r q and their Rayleigh–Schrödinger perturbation expansions
Anomalous nodal count and singularities in the dispersion relation of honeycomb graphs
General solution theory for Schrödinger's equation in arbitrary 2D- periodic spatial structures. I: The monolayer problem
Persistent currents in open spin chains
Virial theorem for angular displacement and torque
Comparative analysis of electric field influence on the quantum wells with different boundary conditions. I: Energy spectrum, quantum information entropy and polarization.
Effective many-body interatomic potentials in molecular dynamic simulations
Superconductivity near the normal state under the action of electric currents and induced magnetic fields in \(\mathbb R^2\)
Special features of the relation between Fisher information and Schrödinger eigenvalue equation
Scale symmetry breaking, quantum anomalous energy and proton mass decomposition
Exactly complete solutions of the pseudoharmonic potential in \(N\)-dimensions
Riemann function from wave-packet dynamics
The ground state of long-range Schrödinger equations and static \( q\overline{q} \) potential
Generalized Hellmann-Feynman theorem for coupled anisotropic two-mode Boson system
Electron charge density: a clue from quantum chemistry for quantum foundations
Complex fluid models of mixed quantum-classical dynamics
Exact solutions of Schrödinger equation, thermodynamic properties and expectation values of pseudoharmonic oscillator in de Sitter and Anti de Sitter spacetime
Comment on: ``Position-dependent mass Schrödinger particles in space-like screw dislocation: associated degeneracies and magnetic and Aharonov-Bohm flux fields effects
Theoretic impetuses and lengths of Feinberg-Horodecki equation
Unveiling chiral states in the XXZ chain: finite-size scaling probing symmetry-enriched \(c = 1\) conformal field theories
Generalized Hellmann-Feynman theorem for ensemble average expressed in the formalism of pure state expectation
Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
The Hellmann-Feynman theorem for statistical averages
A novel proof of the DFT formula for the interatomic force field of molecular dynamics
On the making of quantum chemistry in Germany
Variational nature of eigenvalue problems with a parameter
Quantum rotor in a two-dimensional mesoscopic Bose gas
On the calculation of bound-state energies supported by hyperbolic double well potentials
Calculation of entropy for some coupled oscillators by using the generalized Hellmann-Feynman theorem
Extended first-principles molecular dynamics model for high temperature simulations in the \textsc{Abinit} code: application to warm dense aluminum
A physically important class of integrals expressed as a parameter derivative
Pseudoscalar mesons in a finite cubic volume with twisted boundary conditions
Perturbation theory in quantum mechanics
On the identification and finite element treatment of macroscopic stress in Kohn-Sham density functional theory
Hellmann-Feynman connection for the relative Fisher information
Compact submanifolds supporting singular interactions
Implementation of time-dependent density functional response equations
Spin resonance under topological driving fields
The balance between pleiotropic mutation and selection, when alleles have discrete effects
Generalization of the Bogoliubov-Zubarev theorem for dynamic pressure to the case of compressibility
Differential inequalities of functions involving the lowest zero of some associated orthogonalq-polynomials
Spectra generated by a non-central generalized Kratzer potential and explicit expressions for expectation values of \(r^{s}\) in \(N\)-dimensions
Modeling and simulations of interface properties with first-principles electronic structure computations
Algebraic and numerical manipulation of the even-power-series central potentials by means of the hypervirial theorems technique
On the crossing of the energy levels of a parameter-dependent quantum-mechanical Hamiltonian
Broken symmetry and topology in photonic analog of graphene
Improving Our Knowledge on the ^229mThorium Isomer: Toward a Test Bench for Time Variations of Fundamental Constants
Moment Singularity Analysis of Vibration Spectra
Fisher information, the Hellmann-Feynman theorem, and the Jaynes reciprocity relations
A Klein-Gordon particle captured by embedded curves
Multiscale methods for mechanical science of complex materials: bridging from quantum to stochastic multiresolution continuum
A New Hypothesis for Sleep: Tuning for Criticality
Three theorems of quantum mechanics and their classical counterparts
An operator analysis for the Schrödinger, Klein–Gordon, and Dirac equations with a Coulomb potential
Quantum mechanical analysis of cesium dimer, titanium hydride, and titanium carbide: vibrational spectra, expectation values, and information-theoretic measures
Mean values of local operators in highly excited Bethe states
Comment on: ``Semi-exact solutions of sextic potential plus a centrifugal term
Ground-state correlation entropy in the one- and two-dimensional XXZ model
Comment on: ``Approximate bound states solution of the Hellmann potential
Ab initio molecular simulations with numeric atom-centered orbitals
On the Hellmann-Feynman theorem and the variation of zeros of certain special functions
Variational approach to the Schrödinger equation with a delta-function potential
Comment on: ``Effects of (1+2)-dimensional circularly symmetric and static traversable wormhole with cosmic string on oscillator field
The pointwise Hellmann-Feynman theorem
A note on the virtual crystal approach to alloy optimization
Quantum quenches and generalized Gibbs ensemble in a Bethe Ansatz solvable lattice model of interacting bosons
Resonance form factors from finite-volume correlation functions with the external field method
Comment on “Solution of Schrödinger equation for two different potentials using extended Nikiforov–Uvarov method and polynomial solutions of biconfluent Heun equation” [J. Math. Phys. 59, 053501 (2018)]
Comment on: ``Solution of Schrödinger equation for two different potentials using extended Nikiforov-Uvarov method and polynomial solutions of biconfluent Heun equation
Mean energy of some interacting bosonic systems derived by virtue of the generalized Hellmann-Feynman theorem
Properties of zeros of orthogonal polynomials and related functions

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