Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

Bose-Einstein condensation (BEC) has been observed in a dilute gas of sodium atoms. A Bose-Einstein condensate consists of a macroscopic population of the ground state of the system, and is a coherent state of matter. In an ideal gas, this phase transition is purely quantum-statistical. The study of BEC in weakly interacting systems which can be controlled and observed with precision holds the promise of revealing new macroscopic quantum phenomena that can be understood from first principles.

Bose-Einstein condensation in a gas of sodium atoms

The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This algorithm has achieved unprecedented precision in the description of one-dimensional quantum systems. It has therefore quickly become the method of choice for numerical studies of such systems. Its applications to the calculation of static, dynamic, and thermodynamic quantities in these systems are reviewed here. The potential of DMRG applications in the fields of two-dimensional quantum systems, quantum chemistry, three-dimensional small grains, nuclear physics, equilibrium and nonequilibrium statistical physics, and time-dependent phenomena is also discussed. This review additionally considers the theoretical foundations of the method, examining its relationship to matrix-product states and the quantum information content of the density matrices generated by the DMRG.

http://www.physics.udel.edu/~bnikolic/QTTG/NOTES/DMRG/SCHOLLWOCK=RMP_dmrg.pdf

The density-matrix renormalization group

Polyoxometalates: Fascinating structures, unique magnetic properties

For a class of frustrated spin lattices including the Kagome lattice we construct exact eigenstates consisting of several independent, localized one-magnon states and argue that they are ground states for high magnetic fields. If the maximal number of local magnons scales with the number of spins in the system, which is the case for the Kagome lattice, the effect persists in the thermodynamic limit and gives rise to a macroscopic jump in the zero-temperature magnetization curve just below the saturation field. The effect decreases with increasing spin quantum number and vanishes in the classical limit. Thus it is a true macroscopic quantum effect.

Macroscopic magnetization jumps due to independent magnons in frustrated quantum spin lattices.

The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular-dynamics models that describe indistinguishable fermions. Early attempts to include effects of the Pauli principle by means of nonlocal potentials, as well as more recent models that work with antisymmetrized many-body states, are reviewed under these premises.

/pdf/molecular-dynamics-for-fermions-x9vlriuob5.pdf

Molecular dynamics for fermions

http://theorie.ikp.physik.tu-darmstadt.de/tnp/pub/1998_corr.pdf

A unitary correlation operator method

Complementary theoretical modeling methods are presented for the classical and quantum Heisenberg model to explain the magnetic properties of nanometer-sized magnetic molecules. Excellent quantitative agreement is achieved between our experimental data down to 0.1 K and for fields up to 60 Tesla and our theoretical results for the giant Keplerate species {Mo72Fe30}, by far the largest paramagnetic molecule synthesized to date.

Jürgen Schnack

Papers

Polyoxometalates: Fascinating structures, unique magnetic properties

Macroscopic magnetization jumps due to independent magnons in frustrated quantum spin lattices.

Molecular dynamics for fermions

A unitary correlation operator method

Classical and Quantum Magnetism in Giant Keplerate Magnetic Molecules