Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

ABSTRACT

In this work, a convergence acceleration method applicable to extended system molecular dynamics techniques for shock simulations of materials is presented. The method uses velocity scaling to reduce the instantaneous value of the Rankine–Hugoniot conservation of energy constraint used in extended system molecular dynamics methods to more rapidly drive the system towards a converged Hugoniot state. When used in conjunction with the constant stress Hugoniostat method, the velocity scaled trajectories show faster convergence to the final Hugoniot state with little difference observed in the converged Hugoniot energy, pressure, volume and temperature. A derivation of the scale factor is presented and the performance of the technique is demonstrated using the boron carbide armour ceramic as a test material. It is shown that simulation of boron carbide Hugoniot states, from 5 to 20 GPa, using both a classical Tersoff potential and an ab initio density functional, are more rapidly convergent when the velocity scaling algorithm is applied. The accelerated convergence afforded by the current algorithm enables more rapid determination of Hugoniot states thus reducing the computational demand of such studies when using expensive ab initio or classical potentials.     

Geometry Relaxation of Photoexcited States in Conjugated Molecules

The random phase approximation combined with semiempirical Hamiltonians is applied to compute and analyze electronic structure and excited state adiabatic potentials of several conjugated molecules. Calculated excited state energies and parameters of molecular adiabatic surfaces characterize the coupled dynamics of vibrational and electronic degrees of freedom. The analysis identifies the specific torsional and bond-stretching nuclear motions that dominate the excited state relaxation and lead to self-localized excitations. This approach is an inexpensive and numerically efficient method of computing molecular excited state adiabatic surfaces and modeling femto-to-pico second time-dependent photoexcitation processes along chosen trajectories.     

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.     

原子核多重碎裂中同位旋相分比的产生机理研究

利用非对称核物质状态方程及同位旋相关的量子分子动力学(IQMD)模型对中能重离子碰撞中的同位旋相分比(isospinfractionation)现象进行了研究.给出了同位旋相分比现象的一种静态解释.并详细分析了各种动力学因素对同位旋相分比的影响.同时,也讨论了同位旋相分比的同位旋效应 关键词： 同位旋相分比 非对称核物质状态方程 同位旋相关的量子分子动力学     

Structures and Dynamics of a Two-Dimensional Confined Dusty Plasma System

The influence of the confining potential strength and temperature on the structures and dynamics of a two-dimensional （2D） dusty plasma system is investigated through molecular dynamic （MD） simulation. The circular symmetric confining potential leads to the nonuniform packing of particles, that is, an inner core with a hexagon lattice surrounded by a few outer circular shells. Under the appropriate confining potential and temperature, the particle trajectories on middle shells form a series of concentric and nested hexagons due to tangential movements of particles. Mean square displacement, self-diffusion constant, pair correlation function, and the nearest bond are used to characterize the structural and dynamical properties of the system. With the increase of the confining potential, the radial and tangential movements of particles have different behaviors. With the increase of temperature, the radial and tangential motions strengthen, particle trajectories gradually become disordered, and the system gradually changes from a crystal or liquid state to a gas state.     

Structures and Dynamics of a Two-Dimensional Confined Dusty Plasma System

The influence of the confining potential strength and temperature on the structures and dynamics of a two-dimensional (2D) dusty plasma system is investigated through molecular dynamic (MD) simulation. The circular symmetric confining potential leads to the nonuniform packing of particles, that is, an inner core with a hexagon lattice surrounded by a few outer circular shells. Under the appropriate confining potential and temperature, the particle trajectories on middle shells form a series of concentric and nested hexagons due to tangential movements of particles.Mean square displacement, self-diffusion constant, pair correlation function, and the nearest bond are used to characterize the structural and dynamical properties of the system. With the increase of the confining potential, the radial and tangential movements of particles have different behaviors. With the increase of temperature, the radial and tangential motions strengthen, particle trajectories gradually become disordered, and the system gradually changes from a crystal or liquid state to a gas state.     

Ab initio theory of complex electronic ground state of superconductors: I. Nonadiabatic modification of the Born-Oppenheimer approximation

The ARPES of high-T_c cuprates and theoretical results of low-Fermi energy band structure fluctuation for different groups of superconductors indicate that electron coupling to pertinent phonon modes drive system from adiabatic into anti-adiabatic state (ω>E_F). At these circumstances, not only Migdal-Eliashberg approximation is not valid, but basic adiabatic Born-Oppenheimer approximation (BOA) does not hold. At these circumstances, electronic structure has to be studied as explicitly dependent on instantaneous nuclear coordinates Q as well as on instantaneous nuclear momenta P.In the present paper—part I, it has been shown that Q, P-dependent modification of the BOA for ground electronic state can be derived by sequence of canonical transformations of the basis functions. The effect of nuclear coordinates and momenta on electronic structure is presented in the form of corrections to zero-, one- and two-particle terms of clamped nuclear Hamiltonian. In the anti-adiabatic state, correction to electronic ground state energy (zero-particle term correction) is negative and system can be stabilized in the anti-adiabatic state at distorted geometry with respect to adiabatic equilibrium structure and gap in one-particle spectrum of quasi-continuum states at Fermi level can be opened. Stabilization effect is solely the consequence of nuclear dynamics (P) that is crucial in anti-adiabatic state. It has been shown that nuclear dynamics also increases electron correlation until system at nuclear motion remains in a bound state. Corresponding corrections to electronic wave function are also specified.On the other hand, when system remains at vibration motion of nuclei in adiabatic state, the influence of nuclear dynamics (P-dependence) is negligible. In this case, all basic effects are covered through nuclear coordinates (Q-dependence) within the adiabatic BOA and standard results of solid-state (or molecular) physics are recovered.     

First-principles study of electron dynamics with explicit treatment of momentum dispersion on Si nanowires along different directions

ABSTRACT

In this research, ground-state electronic structure and optical properties along with photoinduced electron dynamics of Si nanowires oriented in various directions are reviewed. These nanowires are significant functional units of future nano-electronic devices. All observables are computed for a distribution of wave vectors at ambient temperature. Optical properties are computed under the approximation of momentum conservation. The total absorption is composed of partial contributions from fixed values of momentum. The on-the-fly non-adiabatic couplings obtained along the ab initio molecular dynamics nuclear trajectories are used as parameters for Redfield density matrix equation of motion. The main outcomes of this study are transition energies, light absorption spectra, electron and hole relaxation rates, and electron transport properties. The results of these calculations would contribute to the understanding of the mechanism of electron transfer process on the Si nanowires for optoelectronic applications.     

Continuous quantum measurement: inelastic tunneling and lack of current oscillations

We study the dynamics of a charge qubit, consisting of a single electron in a double well potential coupled to a point-contact (PC) electrometer, using the quantum trajectories formalism. Contrary to previous predictions, we show formally that, in the sub-Zeno limit, coherent oscillations in the detector output are suppressed, and the dynamics is dominated by inelastic processes in the PC. Furthermore, these reduce the detector efficiency and induce relaxation even when the source-drain bias is zero. This is of practical significance since it means the detector will act as a source of decoherence. Finally, we show that the sub-Zeno dynamics is divided into two regimes: low and high bias in which the PC current power spectra show markedly different behavior.     

Lasers as a bridge between atomic and nuclear physics

This paper reviews the application of visible and ultraviolet laser radiation to several topics in low-energy nuclear physics. We consider laser-induced nuclear anti-Stokes transitions, laser-assisted and laser-induced internal conversion, and the electron bridge and inverse electron bridge mechanisms as tools for deexcitation and excitation of low-lying nuclear isomeric states. A study of the anomalously low-lying nuclear isomeric states (in the case of the ²²⁹Th nucleus) is presented in detail.     

同位旋非对称核物质状态方程

为了确定同位旋非对称核物质状态方程,利用同位旋有关的量子分子动力学理论计算和寻找实验上对于中能重离子碰撞中核子-核子碰撞截面或者对称势非常灵敏的物理观测量——探针.结果发现了几种分别对于核子-核子碰撞截面或者对称势非常灵敏的物理观测量.并对这些探针的机理进行了仔细研究,对以上研究结果进行小结和讨论,并为今后继续深入研究工作提出展望. 关键词： 对称势 核子-核子碰撞截面 同位旋依赖性 机理     

Temporal interference driven by an oscillating electric field in photodetachment of H~- ion

The real time domain interferometry for the photodetachment dynamics driven by the oscillating electric field has been studied for the first time. Both the geometry of the detached electron trajectories and the electron probability density are shown to be different from those in the photodetachment dynamics in a static electric field. The influence of the oscillating electric field on the detached electron leads to a surprisingly intricate shape of the electron waves, and multiple interfering trajectories generate complex interference patterns in the electron probability density. Using the semiclassical open-orbit theory, we calculate the interference patterns in the time-dependent electron probability density for different electric field strengths, different frequencies and phases in the oscillating electric field. This method is universal, and can be extended to study the photoionization dynamics of the atoms in the time-dependent electric field. Our study can guide the future experimental researches in the photodetachment or photoionization microscopy of negative ions and atoms in the oscillating electric field.     

Local molecular dynamics with coulombic interactions

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the electrodynamic equations to an external thermostat we show that the algorithm produces an effective Coulomb potential between particles. On annealing the electrodynamic degrees of freedom the field configuration converges to a solution of the Poisson equation much like the electronic degrees of freedom approach the ground state in ab initio molecular dynamics.     

微动粒子群优化算法用于Egun的多参量优化

针对2维电子光学多参量优化问题,采用微动粒子群优化算法,在给出目标电子轨迹和优化范围的前提下,可以得到趋近于该电子轨迹的真空边界和聚束磁结构。该算法分为前后两阶段：第一阶段采用前后试探法(微动),同时参照最优粒子的信息;第二阶段采用标准粒子群优化算法。针对涉及多个相关参量的电子光学设计问题,标准粒子群优化算法仅能保证以较高概率收敛到局部最佳解,而微动粒子群优化算法能以较高概率收敛到全局最佳解,并且展现了多核计算机在电子光学设计上的潜力。初步的软件试验显示：消耗人类工程师几周时间的电子光学设计问题,用微动粒子群算法在普通个人计算机上几十小时就能完成。     

E' centers in alpha quartz in the absence of oxygen vacancies: a first-principles molecular-dynamics study

The displacement of an oxygen atom in pure alpha quartz is studied via first-principles molecular dynamics. The simulations show that when an O atom in a Si-O-Si bridge is moved away from its original equilibrium position, a new stable energy minimum can be reached. Depending on the spin state and charge Q of the system, this minimum can give rise to either a threefold oxygen (singlet ground state and Q=+1) or to an unsaturated Si atom carrying a dangling bond (triplet state). In the latter case, the hyperfine parameters associated with the 29Si dangling bond are in rather good agreement with electron paramagnetic resonance/electron nuclear double resonance experiments.     

有限核多重碎裂的同位旋效应和临界现象的分析

利用非对称核物质状态方程及同位旋相关的量子分子动力学模型对有限核112Sn和132Sn在不同温度下多重碎裂的同位旋效应进行了研究，发现随着温度的升高同位旋效应逐渐消失，并给出了在一定温度下不同密度对产生中等质量碎片的影响. 通过碎片的关联分析,对中高能重离子碰撞中的临界现象做了初步研究.     

Theoretical exploration of ultrafast spectroscopy of small clusters

We present the ultrafast multistate nuclear dynamics involving adiabatic and nonadiabatic excited states of non-stoichiometric halide deficient clusters (Na_nF_n-1) characterized by strong ionic bonding and one-excess electron for which the “frozen ionic bonds” approximation has been justified allowing to consider the optical response of the single excess electron in the effective field of the other electrons. We combined the Wigner-Moyal representation of the vibronic density matrix with the ab initio multi state molecular dynamics in the ground and excited electronic states including the nonadiabatic couplings calculated “on the fly” at low computational demand. This method allows the simulation of femtosecond pump-probe and pump-dump signals based on an analytical formulation, which utilizes temperature dependent ground state initial conditions, an ensemble of trajectories carried out on the electronic excited state as well as on the ground state after the passage through the conical intersection in the case of nonadiabatic dynamics and for probing either in the cationic state or in the ground state. The choice of the systems we presented has been made in order to determine the timescales of the fast geometric relaxation leaving the bonding frame intact as during the dynamics in the first excited state of Na₄F₃, and of the bond breaking processes leading to conical intersection between the first excited state and the ground state as in Na₃F₂. The former is the smallest finite system prototype for an surface F-center of bulk color centers. The latter allows to study the photo isomerization in full complexity taking into account all degrees of freedom. In the case of Na₄F₃ after the fast geometric relaxation in the excited state leading to deformed cuboidal structure without breaking of bonds, different types of internal vibrational redistribution (IVR) processes have been identified in pump-dump signals by tuning the dump laser. In contrast, from the analysis of the pump-probe signals of Na₃F₂ cluster, the timescales for the metallic and the ionic bond breaking, as well as for the passage through conical intersection have been determined. Finally the conditions under which these processes can be experimentally observed have been identified. Received 22 December 2000     

Computer Simulation of Irreversible Expansions via Molecular Dynamics, Smooth Particle Applied Mechanics, Eulerian, and Lagrangian Continuum Mechanics

We simulate the far-from-equilibrium irreversible expansion of a compressed ideal gas in two space dimensions. For this problem the particle trajectories from conventional smooth particle applied mechanics are isomorphic to those from a corresponding molecular dynamics simulation. The smooth-particle weight function used to describe the expanding gas is identical to the pair potential governing the molecular dynamics simulation. These many-body particle simulations are compared with those using a modified smooth-particle algorithm invented by Monaghan, as well as with those based on conventional grid-based Eulerian and Lagrangian methods.     

Influence of flow on the structure and dynamics of clusters in complex plasma systems

The influence of flow with different strengths, positions, and widths on the structure and dynamics of clusters is studied by two-dimensional (2D) Langevin molecular dynamics simulations. The particles are confined by a quadratic confining potential. The horizontal position of the system centre, average inter-particle distance, and coupling parameter are calculated to characterize the effect of changing the strength, position, and width of the flow on the cluster structure. The trajectories, the velocity autocorrelation function, and the mean square displacement are obtained to further uncover the dynamic properties of the 2D dusty plasma system.