18 research outputs found
Transfer-Matrix Monte Carlo Estimates of Critical Points in the Simple Cubic Ising, Planar and Heisenberg Models
The principle and the efficiency of the Monte Carlo transfer-matrix algorithm
are discussed. Enhancements of this algorithm are illustrated by applications
to several phase transitions in lattice spin models. We demonstrate how the
statistical noise can be reduced considerably by a similarity transformation of
the transfer matrix using a variational estimate of its leading eigenvector, in
analogy with a common practice in various quantum Monte Carlo techniques. Here
we take the two-dimensional coupled -Ising model as an example.
Furthermore, we calculate interface free energies of finite three-dimensional
O() models, for the three cases , 2 and 3. Application of finite-size
scaling to the numerical results yields estimates of the critical points of
these three models. The statistical precision of the estimates is satisfactory
for the modest amount of computer time spent
Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
We report diffusion quantum Monte Carlo calculations of three-dimensional
Wigner crystals in the density range r_s=100-150. We have tested different
types of orbital for use in the approximate wave functions but none improve
upon the simple Gaussian form. The Gaussian exponents are optimized by directly
minimizing the diffusion quantum Monte Carlo energy. We have carefully
investigated and sought to minimize the potential biases in our Monte Carlo
results. We conclude that the uniform electron gas undergoes a transition from
a ferromagnetic fluid to a body-centered-cubic Wigner crystal at r_s=106+/-1.
The diffusion quantum Monte Carlo results are compared with those from
Hartree-Fock and Hartree theory in order to understand the role played by
exchange and correlation in Wigner crystals. We also study "floating" Wigner
crystals and give results for their pair-correlation functions
Excited-state calculations with quantum Monte Carlo
Quantum Monte Carlo methods are first-principle approaches that approximately
solve the Schr\"odinger equation stochastically. As compared to traditional
quantum chemistry methods, they offer important advantages such as the ability
to handle a large variety of many-body wave functions, the favorable scaling
with the number of particles, and the intrinsic parallelism of the algorithms
which are particularly suitable to modern massively parallel computers. In this
chapter, we focus on the two quantum Monte Carlo approaches most widely used
for electronic structure problems, namely, the variational and diffusion Monte
Carlo methods. We give particular attention to the recent progress in the
techniques for the optimization of the wave function, a challenging and
important step to achieve accurate results in both the ground and the excited
state. We conclude with an overview of the current status of excited-state
calculations for molecular systems, demonstrating the potential of quantum
Monte Carlo methods in this field of applications
Correlation energies of inhomogeneous many-electron systems
We generalize the uniform-gas correlation energy formalism of Singwi, Tosi,
Land and Sjolander to the case of an arbitrary inhomogeneous many-particle
system. For jellium slabs of finite thickness with a self-consistent LDA
groundstate Kohn-Sham potential as input, our numerical results for the
correlation energy agree well with diffusion Monte Carlo results. For a helium
atom we also obtain a good correlation energy.Comment: 4 pages,1 figur
Optimization of inhomogeneous electron correlation factors in periodic solids
A method is presented for the optimization of one-body and inhomogeneous
two-body terms in correlated electronic wave functions of Jastrow-Slater type.
The most general form of inhomogeneous correlation term which is compatible
with crystal symmetry is used and the energy is minimized with respect to all
parameters using a rapidly convergent iterative approach, based on Monte Carlo
sampling of the energy and fitting energy fluctuations. The energy minimization
is performed exactly within statistical sampling error for the energy
derivatives and the resulting one- and two-body terms of the wave function are
found to be well-determined. The largest calculations performed require the
optimization of over 3000 parameters. The inhomogeneous two-electron
correlation terms are calculated for diamond and rhombohedral graphite. The
optimal terms in diamond are found to be approximately homogeneous and
isotropic over all ranges of electron separation, but exhibit some
inhomogeneity at short- and intermediate-range, whereas those in graphite are
found to be homogeneous at short-range, but inhomogeneous and anisotropic at
intermediate- and long-range electron separation.Comment: 23 pages, 15 figures, 1 table, REVTeX4, submitted to PR
Carbon clusters near the crossover to fullerene stability
The thermodynamic stability of structural isomers of ,
, and , including
fullerenes, is studied using density functional and quantum Monte Carlo
methods. The energetic ordering of the different isomers depends sensitively on
the treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo
calculations predict that a isomer is the smallest stable
graphitic fragment and that the smallest stable fullerenes are the
and clusters with and
symmetry, respectively. These results support proposals that a
solid could be synthesized by cluster deposition.Comment: 4 pages, includes 4 figures. For additional graphics, online paper
and related information see http://www.tcm.phy.cam.ac.uk/~prck
Ground state of the three-band Hubbard model
The ground state of the two-dimensional three-band Hubbard model in oxide
superconductors is investigated by using the variational Monte Carlo method.
The Gutzwiller-projected BCS and spin- density wave (SDW) functions are
employed in the search for a possible ground state with respect to dependences
on electron density. Antiferromagnetic correlations are considerably enhanced
near half-filling. It is shown that the d-wave state may exist away from
half-filling for both the hole and electron doping cases. The overall structure
of the phase diagram obtained by the calculations qualitatively agrees with
experimental indications. The superconducting condensation energy is in
reasonable agreement with the experimental value obtained from specific heat
and critical magnetic field measurements for optimally doped samples. The
inhomogeneous SDW state is also examined near 1/8-hole doping.Comment: 10 pages, 17 figure
Local correlation energies of two-electron atoms and model systems
We present nearly-local definitions of the correlation energy
density, and its potential and kinetic components, and evaluate them for several two-electron systems. This information should provide valuable guidance in constructing better correlation functionals than those in common use. In addition, we demonstrate that the quantum chemistry and the density functional definitions of the correlation energy rapidly approach one another with increasing atomic number