1,446 research outputs found
Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants
We present an efficient numerical method for computing Hamiltonian matrix
elements between non-orthogonal Slater determinants, focusing on the most
time-consuming component of the calculation that involves a sparse array. In
the usual case where many matrix elements should be calculated, this
computation can be transformed into a multiplication of dense matrices. It is
demonstrated that the present method based on the matrix-matrix multiplication
attains 80% of the theoretical peak performance measured on systems
equipped with modern microprocessors, a factor of 5-10 better than the normal
method using indirectly indexed arrays to treat a sparse array. The reason for
such different performances is discussed from the viewpoint of memory access.Comment: 8 pages, 3 figure
Fermionic Linear Optics Revisited
We provide an alternative view of the efficient classical simulatibility of
fermionic linear optics in terms of Slater determinants. We investigate the
generic effects of two-mode measurements on the Slater number of fermionic
states. We argue that most such measurements are not capable (in conjunction
with fermion linear optics) of an efficient exact implementation of universal
quantum computation. Our arguments do not apply to the two-mode parity
measurement, for which exact quantum computation becomes possible, see
quant-ph/0401066.Comment: 16 pages, submitted to the special issue of Foundation of Physics in
honor of Asher Peres' 70th birthda
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a
computational framework for solving the time-independent Schroedinger equation
in atoms, molecules, solids, and a variety of model systems. AFQMC has recently
witnessed remarkable growth, especially as a tool for electronic structure
computations in real materials. The method has demonstrated excellent accuracy
across a variety of correlated electron systems. Taking the form of stochastic
evolution in a manifold of non-orthogonal Slater determinants, the method
resembles an ensemble of density-functional theory (DFT) calculations in the
presence of fluctuating external potentials. Its computational cost scales as a
low-power of system size, similar to the corresponding independent-electron
calculations. Highly efficient and intrinsically parallel, AFQMC is able to
take full advantage of contemporary high-performance computing platforms and
numerical libraries. In this review, we provide a self-contained introduction
to the exact and constrained variants of AFQMC, with emphasis on its
applications to the electronic structure in molecular systems. Representative
results are presented, and theoretical foundations and implementation details
of the method are discussed.Comment: 22 pages, 11 figure
A Constrained Path Monte Carlo Method for Fermion Ground States
We describe and discuss a recently proposed quantum Monte Carlo algorithm to
compute the ground-state properties of various systems of interacting fermions.
In this method, the ground state is projected from an initial wave function by
a branching random walk in an over-complete basis of Slater determinants. By
constraining the determinants according to a trial wave function
, we remove the exponential decay of signal-to-noise ratio
characteristic of the sign problem. The method is variational and is exact if
is exact. We illustrate the method by describing in detail its
implementation for the two-dimensional one-band Hubbard model. We show results
for lattice sizes up to and for various electron fillings and
interaction strengths. Besides highly accurate estimates of the ground-state
energy, we find that the method also yields reliable estimates of other
ground-state observables, such as superconducting pairing correlation
functions. We conclude by discussing possible extensions of the algorithm.Comment: 29 pages, RevTex, 3 figures included; submitted to Phys. Rev.
Efficient Algorithm for Asymptotics-Based Configuration-Interaction Methods and Electronic Structure of Transition Metal Atoms
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B.
D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods
for atoms which reproduce, at fixed finite subspace dimension, the exact
Schr\"odinger eigenstates in the limit of fixed electron number and large
nuclear charge. Here we develop, implement, and apply to 3d transition metal
atoms an efficient and accurate algorithm for asymptotics-based CI.
Efficiency gains come from exact (symbolic) decomposition of the CI space
into irreducible symmetry subspaces at essentially linear computational cost in
the number of radial subshells with fixed angular momentum, use of reduced
density matrices in order to avoid having to store wavefunctions, and use of
Slater-type orbitals (STO's). The required Coulomb integrals for STO's are
evaluated in closed form, with the help of Hankel matrices, Fourier analysis,
and residue calculus.
Applications to 3d transition metal atoms are in good agreement with
experimental data. In particular we reproduce the anomalous magnetic moment and
orbital filling of Chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.Comment: 14 pages, 1 figur
Configuration Mixing within the Energy Density Functional Formalism: Removing Spurious Contributions from Non-Diagonal Energy Kernels
Multi-reference calculations along the lines of the Generator Coordinate
Method or the restoration of broken symmetries within the nuclear Energy
Density Functional (EDF) framework are becoming a standard tool in nuclear
structure physics. These calculations rely on the extension of a
single-reference energy functional, of the Gogny or the Skyrme types, to
non-diagonal energy kernels. There is no rigorous constructive framework for
this extension so far. The commonly accepted way proceeds by formal analogy
with the expressions obtained when applying the generalized Wick theorem to the
non-diagonal matrix element of a Hamilton operator between two product states.
It is pointed out that this procedure is ill-defined when extended to EDF
calculations as the generalized Wick theorem is taken outside of its range of
applicability. In particular, such a procedure is responsible for the
appearance of spurious divergences and steps in multi-reference EDF energies,
as was recently observed in calculations restoring particle number or angular
momentum. In the present work, we give a formal analysis of the origin of this
problem for calculations with and without pairing, i.e. constructing the
density matrices from either Slater determinants or quasi-particle vacua. We
propose a correction to energy kernels that removes the divergences and steps,
and which is applicable to calculations based on any symmetry restoration or
generator coordinate. The method is formally illustrated for particle number
restoration and is specified to configuration mixing calculations based on
Slater determinants.Comment: 27 pages, 1 figure, accepted for publication in PR
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