Optimization of ground- and excited-state wave functions and van der Waals clusters.
نویسندگان
چکیده
A quantum Monte Carlo method is introduced to optimize excited-state trial wave functions. The method is applied in a correlation function Monte Carlo calculation to compute ground- and excited-state energies of bosonic van der Waals clusters of up to seven particles. The calculations are performed using trial wave functions with general three-body correlations.
منابع مشابه
Trial Function Optimization for Excited States of Van Der Waals Clusters
A method is introduced to optimize excited state trial wavefunctions. The method is applied to ground and vibrationally excited states of bosonic van der Waals clusters of upto seven particles. Employing optimized trial wave functions with three-body correlations, we use correlation function Monte Carlo to estimate the corresponding excited state energies.
متن کاملDetermination of the Second Virial Coefficient for Binary Mixtures of Ar with CH4 and CO using Van der Waals and Dieterici Models
In this paper, we calculate the second virial coefficient for binary mixtures of Ar with CH4 and CO in order to evaluate the performance of equations of state (EOSs). The investigated EOSs are van der Waals (vdW), Redlich-Kwong (RK), Peng-Robinson (PR), Carnahan-Starling–van der Waals (CS-vdW) and Guggenheim-van der Waals (G-vdW) based on van der Waals model. In our work, we also use Dieterici ...
متن کاملInvestigation of Thermodynamic Consistency Test of Carbon Dioxide (CO2) in Room-Temperature Ionic liquids using Generic van der Waals Equation of State
Thermodynamic consistency test of isothermal vapor-liquid equilibrium (VLE) data of various binary systems containing Carbon dioxide (CO2)/Room temperature ionic liquids (RTILs) have been investigated in wide ranges of pressures in each isotherm precisely. In this paper Generic van der Waals (GvdW) equation of state (EoS) coupled with modified van der Waals Berthelot mixing rule has ...
متن کاملVolumetric properties of high temperature, high pressure supercritical fluids from improved van der Waals equation of state
In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric properties of fluids. The densities of fluids were calculated from the new equation of state...
متن کاملSolvation of the 2,5-Lutidyl Radical in Small van der Waals Clusters
The one-to-one clusters of the 2,5-lutidyl radical [2-CH3,5-(ĊH2)C5H3N] with Ar, N2, CH4, CF4, C2H6, C3H8, C4H10, and C2H4 are studied by fluorescence excitation spectroscopy, mass resolved excitation spectroscopy, and ab initio and semiempirical calculational techniques. Cluster binding energies for the ground (D0) and excited (D1) states, cluster spectroscopic shifts, and van der Waals cluste...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical review letters
دوره 98 11 شماره
صفحات -
تاریخ انتشار 2001