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1. 发明申请

US20130151174A1 ELECTRONIC STATE CALCULATION METHOD, ELECTRONIC STATE CALCULATION DEVICE, AND RECORDING MEDIUM 有权
标题翻译：电子状态计算方法，电子状态计算装置和记录介质
公开(公告)号：US20130151174A1
公开(公告)日：2013-06-13
申请号：US13817586
申请日：2011-08-17
申请人： Koichi Kusakabe , Isao Maruyama
发明人： Koichi Kusakabe , Isao Maruyama
IPC分类号： G06F17/11 , G01N27/00
CPC分类号： G06F17/11 , G01N23/2251 , G01N27/00 , G06F19/701 , H01J2237/2445 , H01J2237/24485 , H01J2237/2516
摘要： A method of calculating an electronic state of a material by using a calculation device, wherein the calculation device sets a set containing, as elements, a plurality of operation models, where each of operation models provides an approximate solution to the electronic state of the material, determines an optimized operation model that are close in distance in a space formed by the set while defining a direction in which the calculated self-consistent solutions of the effective Hamiltonian of an electron system continuously change, evaluates a variational energy of the electron system by the self-consistent solution, updates the operation model so that the evaluated variational energy approaches an energy of an exact solution to be calculated and further, so that the variational energy forms a monotonically decreasing convex function, and calculates the exact solution of the electronic state from one or a plurality of variational energy series.
摘要翻译：一种通过使用计算装置计算材料的电子状态的方法，其中所述计算装置设置包含作为元件的多个操作模型的组，其中每个操作模型提供对所述材料的电子状态的近似解确定在由组合形成的空间中距离接近的优化操作模型，同时限定计算出的电子系统的有效哈密顿量的自相矛盾解的连续变化的方向，评估电子系统的变分能量自相矛盾的解决方案更新了操作模型，使得评估的变分能量接近待计算的精确解的能量，使得变分能量形成单调递减的凸函数，并计算电子状态的精确解从一个或多个变分能量序列。

2. 发明申请

US20090093973A1 Electronic State Calculation Method, Electronic State Calculation Device, Computer Program, and Recording Medium 有权
标题翻译：电子状态计算方法，电子状态计算装置，计算机程序和记录介质
公开(公告)号：US20090093973A1
公开(公告)日：2009-04-09
申请号：US12227789
申请日：2007-03-02
申请人： Koichi Kusakabe
发明人： Koichi Kusakabe
IPC分类号： G06F19/00
CPC分类号： G06F19/701
摘要： By receiving input of a crystal structure and atom numbers, and specifying an atom group that can generate fluctuations from an electronic state calculation of a normal Kohn-Sham theory, an electronic state calculation device calculates a reference system. Next, based on an extended Kohn-Sham theory, the electronic state calculation device performs self-consistent calculation for an effective many-body system, then determines whether or not density fluctuations obtained for the reference system and density fluctuations obtained by the self-consistent calculation coincide with each other, and in a case of coincidence, acquires parameters of an exchange correlation energy and a local interaction. By the acquired parameters, an effective Hamiltonian is decided, and optimization of an electronic state is performed for a known crystal structure.
摘要翻译：电子状态计算装置通过接收晶体结构和原子数的输入，并且从正常的科恩假想理论的电子状态计算中指定可以产生波动的原子组，电子状态计算装置计算参考系。接下来，基于扩展的Kohn-Sham理论，电子状态计算装置对有效的多体系统执行自相一致的计算，然后确定对于参考系统获得的密度波动和通过自相一致获得的密度波动计算一致，在一致的情况下，获取交换相关能量和局部相互作用的参数。通过获取的参数，确定有效的哈密尔顿算子，并且对于已知的晶体结构执行电子状态的优化。

3. 发明授权

US09262591B2 Electronic state computing method, electronic state computing device, and recording medium 有权
标题翻译：电子状态计算方法，电子状态计算装置和记录介质
公开(公告)号：US09262591B2
公开(公告)日：2016-02-16
申请号：US13061661
申请日：2009-08-28
申请人： Koichi Kusakabe
发明人： Koichi Kusakabe
IPC分类号： G06F7/60 , G06F17/10 , G06G7/48 , G06G7/56 , G06F19/00 , G06F17/50 , G06F19/16 , G06F17/13
CPC分类号： G06F19/701 , G06F17/10 , G06F17/13 , G06F17/5009 , G06F19/16
摘要： A method for computing an exact solution for an electronic state of a substance by performing a first principle calculation using a computer, the method is characterized in that evaluating a deviation of an approximate value obtained by local density approximation or generalized gradient approximation from the exact solution of the electronic state to be obtained using an energy functional determined by an electronic density, a space derivative for the electronic density and fluctuations of physical quantities; and computing the exact solution by solving an optimization problem being defined by the energy functional.
摘要翻译：一种用于通过使用计算机执行第一原理计算来计算物质的电子状态的精确解的方法，其特征在于，评估通过局部密度近似获得的近似值的偏差或来自精确解的广义梯度近似使用由电子密度确定的能量函数，电子密度的空间导数和物理量的波动来获得的电子状态; 并通过解决由能量功能定义的优化问题来计算确切解。

4. 发明授权

US08082131B2 Electronic state calculation method, electronic state calculation device, computer program, and recording medium 有权
标题翻译：电子状态计算方法，电子状态计算装置，计算机程序和记录介质
公开(公告)号：US08082131B2
公开(公告)日：2011-12-20
申请号：US12227789
申请日：2007-03-02
申请人： Koichi Kusakabe
发明人： Koichi Kusakabe
IPC分类号： G06F17/10
CPC分类号： G06F19/701
摘要： By receiving input of a crystal structure and atom numbers, and specifying an atom group that can generate fluctuations from an electronic state calculation of a normal Kohn-Sham theory, an electronic state calculation device calculates a reference system. Next, based on an extended Kohn-Sham theory, the electronic state calculation device performs self-consistent calculation for an effective many-body system, then determines whether or not density fluctuations obtained for the reference system and density fluctuations obtained by the self-consistent calculation coincide with each other, and in a case of coincidence, acquires parameters of an exchange correlation energy and a local interaction. By the acquired parameters, an effective Hamiltonian is decided, and optimization of an electronic state is performed for a known crystal structure.
摘要翻译：电子状态计算装置通过接收晶体结构和原子数的输入，并且从正常的科恩假想理论的电子状态计算中指定可以产生波动的原子组，电子状态计算装置计算参考系。接下来，基于扩展的Kohn-Sham理论，电子状态计算装置对有效的多体系统执行自相一致的计算，然后确定对于参考系统获得的密度波动和通过自相一致获得的密度波动计算一致，在一致的情况下，获取交换相关能量和局部相互作用的参数。通过获取的参数，确定有效的哈密尔顿算子，并且对于已知的晶体结构执行电子状态的优化。

5. 发明申请

US20110191077A1 ELECTRONIC STATE COMPUTING METHOD, ELECTRONIC STATE COMPUTING DEVICE, AND RECORDING MEDIUM 有权
标题翻译：电子状态计算方法，电子状态计算装置和记录介质
公开(公告)号：US20110191077A1
公开(公告)日：2011-08-04
申请号：US13061661
申请日：2009-08-28
申请人： Koichi Kusakabe
发明人： Koichi Kusakabe
IPC分类号： G06F7/60 , G06F17/17
CPC分类号： G06F19/701 , G06F17/10 , G06F17/13 , G06F17/5009 , G06F19/16
摘要： A method for computing an exact solution for an electronic state of a substance by performing a first principle calculation using a computer, the method is characterized in that evaluating a deviation of an approximate value obtained by local density approximation or generalized gradient approximation from the exact solution of the electronic state to be obtained using an energy functional determined by an electronic density, a space derivative for the electronic density and fluctuations of physical quantities; and computing the exact solution by solving an optimization problem being defined by the energy functional.
摘要翻译：一种用于通过使用计算机执行第一原理计算来计算物质的电子状态的精确解的方法，其特征在于，评估通过局部密度近似获得的近似值的偏差或来自精确解的广义梯度近似使用由电子密度确定的能量函数，电子密度的空间导数和物理量的波动来获得的电子状态; 并通过解决由能量功能定义的优化问题来计算确切解。

6. 发明授权

US09792255B2 Electronic state calculation method, electronic state calculation device, and recording medium 有权
公开(公告)号：US09792255B2
公开(公告)日：2017-10-17
申请号：US13817586
申请日：2011-08-17
申请人： Koichi Kusakabe , Isao Maruyama
发明人： Koichi Kusakabe , Isao Maruyama
IPC分类号： G06F17/11 , G01N27/00 , G06F19/00 , G01N23/225
CPC分类号： G06F17/11 , G01N23/2251 , G01N27/00 , G06F19/701 , H01J2237/2445 , H01J2237/24485 , H01J2237/2516
摘要： A method of calculating an electronic state of a material by using a calculation device, wherein the calculation device sets a set containing, as elements, a plurality of operation models, where each of operation models provides an approximate solution to the electronic state of the material, determines an optimized operation model that are close in distance in a space formed by the set while defining a direction in which the calculated self-consistent solutions of the effective Hamiltonian of an electron system continuously change, evaluates a variational energy of the electron system by the self-consistent solution, updates the operation model so that the evaluated variational energy approaches an energy of an exact solution to be calculated and further, so that the variational energy forms a monotonically decreasing convex function, and calculates the exact solution of the electronic state from one or a plurality of variational energy series.

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