Forces in Molecules - MaRDI portal

Cited in

(only showing first 100 items - show all)

Concurrent quantum/continuum coupling analysis of nanostructures
A note on the virtual crystal approach to alloy optimization
On the variation with respect to a parameter of zeros of Bessel and q- Bessel functions
General solution theory for Schrödinger's equation in arbitrary 2D- periodic spatial structures. I: The monolayer problem
Algebraic and numerical manipulation of the even-power-series central potentials by means of the hypervirial theorems technique
Properties of zeros of orthogonal polynomials and related functions
Application of the quantum mechanical hyperviral theorems to even-power series potentials
Applying the virial and Hellmann-Feynman theorems to the generalized q-symmetrized Harper equation
Pulay forces in density functional theory for periodic and molecular systems
Implementation of time-dependent density functional response equations
The ground state of long-range Schrödinger equations and static \( q\overline{q} \) potential
Pseudoscalar mesons in a finite cubic volume with twisted boundary conditions
Generalization of the Bogoliubov-Zubarev theorem for dynamic pressure to the case of compressibility
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
Topology of molecular electron density and electrostatic potential with DAMQT
Renormalisation group, trace anomaly and Feynman-Hellmann theorem
Disordered crystals from first principles. I: Quantifying the configuration space
Analysis of N-dimensional Klein-Gordon equation for hydrogen molecule in the non-central potential field
On the Hellmann-Feynman theorem and the variation of zeros of certain special functions
Efficient self-consistency for magnetic tight binding
Some properties of the potential-to-ground state map in quantum mechanics
A most misunderstood conditionally-solvable quantum-mechanical model
The bifunctional formalism: an alternative treatment of density functionals
Evolution of hybrid quantum-classical wavefunctions
Comment on ``PDM Klein-Gordon oscillators in cosmic string spacetime in magnetic and Aharonov-Bohm flux fields within the Kaluza-Klein theory
A consistent description of the relativistic effects and three-body interactions in atomic nuclei
Comment on: ``A new approach to solve the Schrödinger equation with an anharmonic sextic potential
The rotating harmonic oscillator revisited
Approximate solutions, thermal properties, and superstatistics solutions to Schrödinger equation
A deduction of the Hellmann-Feynman theorem
A quantum model of the distribution of prime numbers and the Riemann hypothesis
A discrete weighted Markov-Bernstein inequality for sequences and polynomials
On the Hellmann-Feynman theorem in statistical mechanics
Uniformly moving antiplane crack in flexoelectric materials
Scale symmetry breaking, quantum anomalous energy and proton mass decomposition
Electron charge density: a clue from quantum chemistry for quantum foundations
A massively-parallel electronic-structure calculations based on real-space density functional theory
A novel proof of the DFT formula for the interatomic force field of molecular dynamics
Scientific life and works of Walter Noll
Excited state quantum phase transitions in many-body systems
The auxiliary field method in quantum mechanics
Minimal representations of unitary operators and orthogonal polynomials on the unit circle
Persistent currents in open spin chains
The truncated Coulomb potential revisited
Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
Comment on ``Confined Klein-Gordon oscillators in Minkowski spacetime and a pseudo-Minkowski spacetime with a space-like dislocation: PDM KG-oscillators, isospectrality and invariance
Resonance form factors from finite-volume correlation functions with the external field method
Comment on: ``Semi-exact solutions of sextic potential plus a centrifugal term
Scalable atomistic simulations of quantum electron transport using empirical pseudopotentials
KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
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
Special features of the relation between Fisher information and Schrödinger eigenvalue equation
Quantum discord in the ground state of spin chains
Perfect state transfer in XX chains induced by boundary magnetic fields
Comparative analysis of electric field influence on the quantum wells with different boundary conditions. I: Energy spectrum, quantum information entropy and polarization.
Aqueous solutions: state of the art in ab initio molecular dynamics
On the number of bound states of point interactions on hyperbolic manifolds
Ground-state correlation entropy in the one- and two-dimensional XXZ model
Hellmann-Feynman connection for the relative Fisher information
Compact submanifolds supporting singular interactions
Mean energy of some interacting bosonic systems derived by virtue of the generalized Hellmann-Feynman theorem
Multiscale methods for mechanical science of complex materials: bridging from quantum to stochastic multiresolution continuum
Electron-Nuclear Wave Functions in Multiphonon Processes
Electric and Magnetic Properties of the Hydrogen Molecule
New Method for Treating the Antiferromagnetic Ground State
The stability of a wavefunction under a perturbation
The Physical Nature of the Chemical Bond
Mean values of local operators in highly excited Bethe states
Quantum quenches and generalized Gibbs ensemble in a Bethe Ansatz solvable lattice model of interacting bosons
Quantum information entropies for the -state Pöschl-Teller-type potential
Semirelativistic hamiltonians and the auxiliary field method
QUANTIZATION FOR THE MESOSCOPIC RLC CIRCUIT AND ITS THERMAL EFFECT BY VIRTUE OF GHFT
Anomalous nodal count and singularities in the dispersion relation of honeycomb graphs
An operator analysis for the Schrödinger, Klein–Gordon, and Dirac equations with a Coulomb potential
Calculation of entropy for some coupled oscillators by using the generalized Hellmann-Feynman theorem
KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
Nonlinear ‘‘self-interaction’’ Hamiltonians of the form H (0)+λ〈r p〉 r q and their Rayleigh–Schrödinger perturbation expansions
Variational nature of eigenvalue problems with a parameter
Canonical perturbation expansions to large order from classical hypervirial and Hellmann–Feynman theorems
Virial theorem for angular displacement and torque
Generalized Hellmann-Feynman theorem for ensemble average expressed in the formalism of pure state expectation
Spectral Comparison Theorem for the Dirac Equation
Mini-symposium on automatic differentiation and its applications in the financial industry
The Hellmann-Feynman theorem for statistical averages
Differential inequalities of functions involving the lowest zero of some associated orthogonalq-polynomials
Three theorems of quantum mechanics and their classical counterparts
On the crossing of the energy levels of a parameter-dependent quantum-mechanical Hamiltonian
Riemann function from wave-packet dynamics
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)]
A New Hypothesis for Sleep: Tuning for Criticality
Hypervirial Theorems for Variational Wave Functions
Broken symmetry and topology in photonic analog of graphene
Exact Integral Relationship in Quantum Mechanics: Application to the Variational Method
Overlap and Exchange Effects in Beta Decay
Moment Singularity Analysis of Vibration Spectra
Axial Ratios in Hexagonal Crystals
Variational approach to the Schrödinger equation with a delta-function potential
Order-N methodologies and their applications
Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies

This page was built for publication: Forces in Molecules

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5776523)