A hybrid QMC-VMC approach similar to a previously used “damped core” method for separating valence and core time scales is used here to perform nonadiabatic calculations. A number of simple trial wave functions are constructed. Variational and hybrid energies are calculated for the system HD. An energy of −0.59784 (4) hartree is obtained with relatively little computational effort, to be compar...

An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative is efficiently computed as an inner product between compressed forms of the density and the differentiated nuclear potential through the Hellmann-Feynman theorem. A smoothed nuclear potential is directly differe...

We show how the linear delta expansion, as applied to the slow-roll transition in quantum mechanics, can be recast in the closed time-path formalism. This results in simpler, explicit expressions than were obtained in the Schrödinger formulation and allows for a straightforward generalization to higher dimensions. Motivated by the success of the method in the quantummechanical problem, where it...

Quantum-dot cellular automata ~QCA! may offer a viable alternative of traditional transistor-based technology at the nanoscale. When modeling a QCA circuit, the number of degrees of freedom necessary to describe the quantum mechanical state increases exponentially making modeling even modest size cell arrays difficult. The intercellular Hartree approximation largely reduces the number of state ...

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well a...

Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: Solid State, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Furthermore, it has been found ...

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We give a brief discussion of the recently developed Constrained-Path Monte Carlo Method. This method is a quantum Monte Carlo technique that eliminates the fermion sign problem plaguing simulations of systems of interacting electrons. The elimination is accomplished by trading an exact procedure for an approximate one that has been demonstrated to give very accurate estimates of energies and m...

The charge renormalization procedure for the calculation of the correlation energy of atoms utilizing the analytically known large-D limit solutions for the exact and Hartree–Fock equations is extended to diatomic molecules. This procedure is based on the variation of the nuclear charge, Z , and internuclear distance, R , of the Hartree–Fock Hamiltonian such that the Hartree–Fock energy will be...

Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the 1sigma(g)+ ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174 475 714 220(1) hartree at R = 1.4 bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz...